upload new medium with calibrated isolated atomic reference energies

Files changed (8) hide show

.gitignore CHANGED Viewed

@@ -6,4 +6,6 @@ dataset/
 training/
 benchmark/
 **.ipynb_checkpoints/

 training/
 benchmark/
+*.ipynb
 **.ipynb_checkpoints/

pretrained/2024-07-12-mace-128-L1.log ADDED Viewed

The diff for this file is too large to render. See raw diff

pretrained/2024-07-12-mace-128-L1_epoch-199.model ADDED Viewed

+version https://git-lfs.github.com/spec/v1
+oid sha256:fb3aa6eb8954755517d15c93aebe21a2060d781932cf1e63d7089f8d427dbb05
+size 44424713

pretrained/2024-07-12-mace-128-L1_epoch-199.pt ADDED Viewed

+version https://git-lfs.github.com/spec/v1
+oid sha256:23fa9c38b93008dbf2c0917ea84a49d91944143d80dd8fc1ca1197801ca0b6af
+size 156795562

pretrained/mace-mp-metrics-log.pdf ADDED Viewed

Binary file (38.5 kB). View file

tests/lammps/build-structure.py CHANGED Viewed

@@ -6,5 +6,5 @@ Ni = bulk('Ni', cubic=True) * (2, 2, 2)
 H = Atom('H', position=Ni.cell.diagonal()/2)
 NiH = Ni + H
-write('initial.data', NiH, format='lammps-data',
       masses=True, atom_style='atomic')

 H = Atom('H', position=Ni.cell.diagonal()/2)
 NiH = Ni + H
+write('initial_.data', NiH, format='lammps-data',
       masses=True, atom_style='atomic')

tests/lammps/in.lammps CHANGED Viewed

@@ -2,7 +2,7 @@
 # Global settings
 # ====================
-units           real
 atom_style      atomic
 atom_modify     map yes
 newton          on

 # Global settings
 # ====================
+units           metal
 atom_style      atomic
 atom_modify     map yes
 newton          on

tests/lammps/log.lammps CHANGED Viewed

@@ -5,7 +5,7 @@ OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98
 # Global settings
 # ====================
-units           real
 atom_style      atomic
 atom_modify     map yes
 newton          on

 # Global settings
 # ====================
+units           metal
 atom_style      atomic
 atom_modify     map yes
 newton          on