apax model

.dvc/config

@@ -1,8 +1,8 @@
 [core]
     remote = origin
 ['remote "origin"']
-    url = s3://dvc/IPS-DMSO
-    endpointurl = https://minio.pythonf.net
-    access_key_id = DMSOgzb6NSeJZRIb
-    secret_access_key = qSZqFqYtR98hs1nS8avAZZ9xDHrNWD3z
+    url = s3://public/paper/dmso2023/
+    endpointurl = https://minio.icp.uni-stuttgart.de
+    access_key_id = public_eip8waishae6ies
+    secret_access_key = OoCiedah9aw9Pui8mie7phahlatie7oi
 

.gitignore

@@ -162,4 +162,5 @@ cython_debug/
 /dftd3.dat
 /GTH_POTENTIALS
 slurm-*
-mdsuite/
+mdsuite/
+/data

config/apax_final.yaml

@@ -0,0 +1,55 @@
+n_epochs: 2048
+seed: 5
+
+data:
+  batch_size: 8
+  scale_method: per_element_force_rms_scale
+  shift_method: per_element_regression_shift
+  shift_options:
+    energy_regularisation: 1.0
+  valid_batch_size: 100
+loss:
+- name: energy
+  weight: 2.0
+- name: forces
+  weight: 4.0
+- name: stress
+  weight: 0.2
+
+metrics:
+- name: energy
+  reductions:
+  - mae
+- name: forces
+  reductions:
+  - mae
+- name: stress
+  reductions:
+  - mae
+
+model:
+  n_basis: 7
+  n_radial: 5
+  nn:
+  - 512
+  - 512
+  r_max: 5.5
+  r_min: 0.7
+
+  b_init: zeros
+  emb_init: uniform
+
+  calc_stress: true
+  use_zbl: true
+
+  descriptor_dtype: fp32
+  readout_dtype: fp32
+  scale_shift_dtype: fp32
+
+optimizer:
+  opt_name: adam
+  emb_lr: 0.01
+  nn_lr: 0.005
+  scale_lr: 0.001
+  shift_lr: 0.05
+  zbl_lr: 0.001

data.dvc

@@ -0,0 +1,6 @@
+outs:
+- md5: 3aa12bf307cc28e7f98aa6907ab7be2f.dir
+  size: 481107836
+  nfiles: 1
+  hash: md5
+  path: data