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Copy pathconfig.yaml
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56 lines (51 loc) · 1.65 KB
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pipeline:
round: 0 # Current active learning round
base_dir: "active_learning_runs"
seed: 42
generation:
fullerene:
checkpoint: "fullerene_e3gen/checkpoints/best_model.pt"
C_values: [60, 70, 80] # Carbon counts to generate
num_samples_per_C: 5
perovskite:
checkpoint: "perovskite_e3gen/checkpoints/best_model.pt"
compositions: # A/B/X combinations
- {A: Ba, B: Ti, X: O}
- {A: Cs, B: Pb, X: I}
- {A: Cs, B: Pb, X: Br}
num_atoms: 5
num_samples_per_comp: 5
interface:
miller: [0, 0, 1]
slab_thickness: 18.0
vacuum: 20.0
distance: 3.2
orientation_samples: 4
xy_grid: [2, 2]
max_interfaces: 500 # Cap total interfaces per round
dft:
code: cp2k
basis_set: DZVP-MOLOPT-SR-GTH
potential: GTH-PBE
functional: PBE
cutoff: 400 # Ry
rel_cutoff: 60 # Ry
max_scf: 300
geo_opt_max_iter: 200
geo_opt_convergence: 3.0e-3 # Ha/Bohr
dispersion: DFT-D3 # vdW correction (important for interfaces)
fix_bottom_layers: 2
slurm:
partition: "gpu"
nodes: 1
ntasks_per_node: 48
time: "24:00:00"
account: null # Set if needed
cp2k_module: "cp2k/2024.1" # module load command
cp2k_binary: "cp2k.psmp"
retraining:
energy_filter: -1.0 # Keep structures with binding energy < this (eV)
force_threshold: 0.5 # Max force for "converged" (Ha/Bohr)
min_structures: 50 # Min structures before retraining
retrain_fullerene: false # Usually not needed
retrain_perovskite: true # Retrain with DFT-relaxed slab geometries