Update converted models
Browse files- ani-2x.json +132 -0
- ani-2x.safetensors +3 -0
- index.json +35 -0
- pet-mad-xs.json +458 -0
- pet-mad-xs.safetensors +3 -0
- pet-mols-s-v1.0.json +300 -0
- pet-mols-s-v1.0.safetensors +3 -0
- physnet-acetone.json +23 -0
- physnet-acetone.safetensors +3 -0
ani-2x.json
ADDED
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@@ -0,0 +1,132 @@
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| 1 |
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{
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| 2 |
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"kind": "ani",
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| 3 |
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"name": "ANI-2x",
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| 4 |
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"source": "torchani 2.9.0, models.ANI2x()",
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| 5 |
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"elements": [
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1,
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| 7 |
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6,
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| 8 |
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7,
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| 9 |
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8,
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16,
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| 11 |
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9,
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17
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| 13 |
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],
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| 14 |
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"symbols": [
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| 15 |
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"H",
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| 16 |
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"C",
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| 17 |
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"N",
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| 18 |
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"O",
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| 19 |
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"S",
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| 20 |
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"F",
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| 21 |
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"Cl"
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| 22 |
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],
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| 23 |
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"members": 8,
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| 24 |
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"layers": {
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| 25 |
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"H": [
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| 26 |
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1008,
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| 27 |
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256,
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| 28 |
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192,
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| 29 |
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160,
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| 30 |
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1
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| 31 |
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],
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| 32 |
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"C": [
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| 33 |
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1008,
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| 34 |
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224,
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| 35 |
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192,
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| 36 |
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160,
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| 37 |
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1
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| 38 |
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],
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| 39 |
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"N": [
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| 40 |
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1008,
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| 41 |
+
192,
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| 42 |
+
160,
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| 43 |
+
128,
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| 44 |
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1
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| 45 |
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],
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| 46 |
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"O": [
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| 47 |
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1008,
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| 48 |
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192,
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| 49 |
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160,
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| 50 |
+
128,
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| 51 |
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1
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| 52 |
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],
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| 53 |
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"S": [
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| 54 |
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1008,
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| 55 |
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160,
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| 56 |
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128,
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| 57 |
+
96,
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| 58 |
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1
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| 59 |
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],
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| 60 |
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"F": [
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| 61 |
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1008,
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| 62 |
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160,
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| 63 |
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128,
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| 64 |
+
96,
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| 65 |
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1
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| 66 |
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],
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| 67 |
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"Cl": [
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| 68 |
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1008,
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| 69 |
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160,
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| 70 |
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128,
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| 71 |
+
96,
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| 72 |
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1
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| 73 |
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]
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| 74 |
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},
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| 75 |
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"activation": {
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| 76 |
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"name": "celu",
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| 77 |
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"alpha": 0.1
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| 78 |
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},
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| 79 |
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"radial": {
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| 80 |
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"cutoff": 5.1,
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| 81 |
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"eta": 19.700000762939453,
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| 82 |
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"shifts": [
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| 83 |
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0.800000011920929,
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| 84 |
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1.068750023841858,
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| 85 |
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1.337499976158142,
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| 86 |
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1.6062500476837158,
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| 87 |
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1.875,
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| 88 |
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2.143749952316284,
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| 89 |
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2.4124999046325684,
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| 90 |
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2.6812500953674316,
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| 91 |
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2.950000047683716,
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| 92 |
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3.21875,
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| 93 |
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3.487499952316284,
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| 94 |
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3.7562499046325684,
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| 95 |
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4.025000095367432,
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| 96 |
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4.293749809265137,
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| 97 |
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4.5625,
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| 98 |
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4.831250190734863
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| 99 |
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]
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| 100 |
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},
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| 101 |
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"angular": {
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| 102 |
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"cutoff": 3.5,
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| 103 |
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"eta": 12.5,
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| 104 |
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"zeta": 14.100000381469727,
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| 105 |
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"shifts": [
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| 106 |
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0.800000011920929,
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| 107 |
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1.1375000476837158,
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| 108 |
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1.475000023841858,
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| 109 |
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1.8125,
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| 110 |
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2.1500000953674316,
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| 111 |
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2.487499952316284,
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| 112 |
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2.825000047683716,
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| 113 |
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3.1624999046325684
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| 114 |
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],
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| 115 |
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"sections": [
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| 116 |
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0.39269909262657166,
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| 117 |
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1.1780972480773926,
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| 118 |
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1.9634953737258911,
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| 119 |
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2.7488934993743896
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| 120 |
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]
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| 121 |
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},
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| 122 |
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"self_energies": [
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| 123 |
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-0.5978583693504333,
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| 124 |
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-38.08934020996094,
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| 125 |
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-54.71196746826172,
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| 126 |
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-75.19107055664062,
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| 127 |
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-398.15771484375,
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| 128 |
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-99.80348205566406,
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| 129 |
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-460.1681823730469
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| 130 |
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],
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| 131 |
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"hartree_to_ev": 27.211386024367243
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| 132 |
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}
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ani-2x.safetensors
ADDED
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@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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oid sha256:32d785428c303ff194593c08b43232eccd559affbb9be79c59f63b3b03ba2106
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size 54861768
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index.json
ADDED
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@@ -0,0 +1,35 @@
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[
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{
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"name": "pet-mad-xs",
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| 4 |
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"kind": "pet",
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| 5 |
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"label": "PET-MAD XS",
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| 6 |
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"meta": "pet-mad-xs.json",
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| 7 |
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"weights": "pet-mad-xs.safetensors"
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| 8 |
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},
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| 9 |
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{
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| 10 |
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"name": "ani-2x",
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| 11 |
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"kind": "ani",
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| 12 |
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"label": "ANI-2x",
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| 13 |
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"meta": "ani-2x.json",
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| 14 |
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"weights": "ani-2x.safetensors"
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| 15 |
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},
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| 16 |
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{
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| 17 |
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"name": "krr-soap",
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| 18 |
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"kind": "krr",
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| 19 |
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"label": "KRR / SOAP (fitted here)"
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| 20 |
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},
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| 21 |
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{
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| 22 |
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"name": "physnet-acetone",
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| 23 |
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"kind": "physnet",
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| 24 |
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"label": "PhysNet \u00b7 acetone MP2",
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| 25 |
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"meta": "physnet-acetone.json",
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| 26 |
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"weights": "physnet-acetone.safetensors"
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| 27 |
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},
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| 28 |
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{
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| 29 |
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"name": "pet-mols-s-v1.0",
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| 30 |
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"kind": "pet",
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| 31 |
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"label": "PET-MOLS S v1.0",
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| 32 |
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"meta": "pet-mols-s-v1.0.json",
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| 33 |
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"weights": "pet-mols-s-v1.0.safetensors"
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| 34 |
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}
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| 35 |
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]
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pet-mad-xs.json
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@@ -0,0 +1,458 @@
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|
pet-mad-xs.safetensors
ADDED
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@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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size 17491456
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pet-mols-s-v1.0.json
ADDED
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| 1 |
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{
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version https://git-lfs.github.com/spec/v1
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physnet-acetone.json
ADDED
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{
|
| 2 |
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"kind": "physnet",
|
| 3 |
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"name": "PhysNet (acetone dimers, MP2; valid RMSE 30 meV, 40 meV/\u00c5)",
|
| 4 |
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"source": "/private/tmp/claude-501/-Users-ericboittier-metawork-metatrain--claude-worktrees-magical-perlman-638818/d26ec339-a130-4a97-8b62-c67ceeafc49f/scratchpad/physnet-acetone-long.params.json",
|
| 5 |
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"config": {
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| 6 |
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"features": 32,
|
| 7 |
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"max_degree": 0,
|
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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"charges": true,
|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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"include_electrostatics": true
|
| 17 |
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|
| 18 |
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|
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|
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| 23 |
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physnet-acetone.safetensors
ADDED
|
@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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