NVT

config/md.yaml

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+ensemble:
+  name: nvt
+  dt: 0.5 # fs time step
+  temperature: 293 # K
+
+duration: 20_000_000 # fs
+n_inner: 5000 # compiled inner steps
+sampling_rate: 200  # dump interval
+buffer_size: 1000
+dr_threshold: 0.5 # Neighborlist skin
+checkpoint_interval: 200

config/ml17.yaml

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+n_epochs: 2000
+seed: 1
+n_models: 1
+n_jitted_steps: 8
+patience: 250
+
+data:
+  batch_size: 1
+  scale_method: per_element_force_rms_scale
+  shift_method: per_element_regression_shift
+  shift_options:
+    energy_regularisation: 1.0
+  valid_batch_size: 70
+loss:
+- name: energy
+- 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: 6.0
+  r_min: 0.7
+
+  b_init: zeros
+  emb_init: uniform
+
+  calc_stress: true
+  use_zbl: false
+
+  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