gpuma/examples/config_orb.json at master · niklashoelter/gpuma · GitHub

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{
  "optimization": {

    "batch_optimization_mode": "batch",
    "batch_optimizer": "fire",

    "charge": 0,
    "multiplicity": 1,

    "force_convergence_criterion": 5e-2,
    "energy_convergence_criterion": null,
    "max_steps": 10000

  },

  "model": {

    "model_type": "orb",
    "model_name": "orb_v3_direct_omol",

    "model_path": null,
    "model_cache_dir": null,

    "huggingface_token": null,
    "huggingface_token_file": null,

    "d3_correction": false,
    "d3_functional": "PBE",
    "d3_damping": "BJ"

  },

  "conformer_generation": {

    "max_num_conformers": 20,
    "conformer_seed": 42

  },

  "technical": {

    "device": "cuda:0",

    "max_memory_padding": 0.95,
    "memory_scaling_factor": 1.75,
    "max_atoms_to_try": 100000,
    "steps_between_swaps": 1,

    "logging_level": "INFO"

  }
}