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mac_HER_supplimentary

mace
materials-science
MACE
machine-learning-interatomic-potential
DFT
VASP
hydrogen-evolution-reaction
electrocatalysis
monolayer-amorphous-carbon
2D-materials
Model card Files
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Sreehari M S commited on
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  1. .gitattributes +2 -0
  2. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_002/INCAR +24 -0
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  10. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_003/POSCAR +399 -0
  11. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_003/vasprun.xml +0 -0
  12. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_004/INCAR +24 -0
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  14. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_004/OUTCAR +3 -0
  15. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_004/POSCAR +399 -0
  16. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_004/vasprun.xml +0 -0
  17. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_005/INCAR +24 -0
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  20. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_005/POSCAR +399 -0
  21. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_005/vasprun.xml +0 -0
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  25. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_006/POSCAR +399 -0
  26. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_006/vasprun.xml +0 -0
  27. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_007/INCAR +24 -0
  28. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_007/KPOINTS +5 -0
  29. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_007/OUTCAR +3 -0
  30. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_007/POSCAR +399 -0
  31. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_007/vasprun.xml +0 -0
  32. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_008/INCAR +24 -0
  33. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_008/KPOINTS +5 -0
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  37. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_009/INCAR +24 -0
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  40. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_009/POSCAR +399 -0
  41. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_009/vasprun.xml +0 -0
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  45. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_010/POSCAR +399 -0
  46. dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_010/vasprun.xml +0 -0
.gitattributes CHANGED
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  dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_001/OUTCAR filter=lfs diff=lfs merge=lfs -text
 
 
 
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  dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_039/vasprun.xml filter=lfs diff=lfs merge=lfs -text
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  dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_001/OUTCAR filter=lfs diff=lfs merge=lfs -text
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+ Global Parameters
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+ NCORE = 24
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+ ISPIN = 1 (Non-Spin polarised DFT)
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+ LREAL = .FALSE. (Projection operators: automatic)
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+ EDIFF = 1E-05 (Electronic energy convergence)
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+ ISMEAR = 0 (Gaussian smearing)
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+ SIGMA = 0.05 (Slightly wider for metals/relaxation)
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dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_002/vasprun.xml ADDED
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dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_003/INCAR ADDED
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1
+ Global Parameters
2
+ NCORE = 24
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+ ISTART = 1 (Read existing wavefunction, if there)
4
+ ISPIN = 1 (Non-Spin polarised DFT)
5
+ LREAL = .FALSE. (Projection operators: automatic)
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+ ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
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+ LWAVE = .FALSE. (Write WAVECAR for continuation)
8
+ LCHARG = .FALSE. (Write CHGCAR)
9
+ ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
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+ LASPH = .TRUE. (Give more accurate total energies)
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+ PREC = Accurate (Avoids aliasing errors)
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+
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+ IBRION = 2 (Conjugate gradient algorithm)[web:1]
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+ ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
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+ NSW = 500 (Number of ionic steps)[web:1]
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+ EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
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+ POTIM = 0.5 (Trial step size scaling)[web:1]
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+ NELM = 100 (Max electronic SCF steps)
22
+ EDIFF = 1E-05 (Electronic energy convergence)
23
+ ISMEAR = 0 (Gaussian smearing)
24
+ SIGMA = 0.05 (Slightly wider for metals/relaxation)
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dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_004/vasprun.xml ADDED
The diff for this file is too large to render. See raw diff
 
dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_005/INCAR ADDED
@@ -0,0 +1,24 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Global Parameters
2
+ NCORE = 24
3
+ ISTART = 1 (Read existing wavefunction, if there)
4
+ ISPIN = 1 (Non-Spin polarised DFT)
5
+ LREAL = .FALSE. (Projection operators: automatic)
6
+ ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
7
+ LWAVE = .FALSE. (Write WAVECAR for continuation)
8
+ LCHARG = .FALSE. (Write CHGCAR)
9
+ ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
10
+ LASPH = .TRUE. (Give more accurate total energies)
11
+ PREC = Accurate (Avoids aliasing errors)
12
+ ALGO = Fast
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+ IVDW = 11
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+
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+ Ionic Relaxation
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+ IBRION = 2 (Conjugate gradient algorithm)[web:1]
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+ ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
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+ NSW = 500 (Number of ionic steps)[web:1]
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+ EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
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+ POTIM = 0.5 (Trial step size scaling)[web:1]
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+ NELM = 100 (Max electronic SCF steps)
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+ EDIFF = 1E-05 (Electronic energy convergence)
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+ ISMEAR = 0 (Gaussian smearing)
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+ SIGMA = 0.05 (Slightly wider for metals/relaxation)
dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_005/KPOINTS ADDED
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+ 0.0 0.0 0.0
dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_005/OUTCAR ADDED
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dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_005/POSCAR ADDED
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dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_005/vasprun.xml ADDED
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+ Global Parameters
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+ NCORE = 24
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+ LREAL = .FALSE. (Projection operators: automatic)
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+ SIGMA = 0.05 (Slightly wider for metals/relaxation)
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dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_007/vasprun.xml ADDED
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+ Global Parameters
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+ NCORE = 24
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+ ISTART = 1 (Read existing wavefunction, if there)
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+ LREAL = .FALSE. (Projection operators: automatic)
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+ ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
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+ SIGMA = 0.05 (Slightly wider for metals/relaxation)
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+ Global Parameters
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+ SIGMA = 0.05 (Slightly wider for metals/relaxation)
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dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_009/vasprun.xml ADDED
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dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_010/INCAR ADDED
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+ Global Parameters
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+ NCORE = 24
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+ ISTART = 1 (Read existing wavefunction, if there)
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+ ISPIN = 1 (Non-Spin polarised DFT)
5
+ LREAL = .FALSE. (Projection operators: automatic)
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+ ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
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+ LWAVE = .FALSE. (Write WAVECAR for continuation)
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+ LCHARG = .FALSE. (Write CHGCAR)
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+ ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
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+
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+ NSW = 500 (Number of ionic steps)[web:1]
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+ EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
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+ NELM = 100 (Max electronic SCF steps)
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+ EDIFF = 1E-05 (Electronic energy convergence)
23
+ ISMEAR = 0 (Gaussian smearing)
24
+ SIGMA = 0.05 (Slightly wider for metals/relaxation)
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