MACE-MP_ext/stability/result.json

{
  "score": 1.0,
  "structure_results": [
    {
      "structure_name": "Small_molecule_HCNO",
      "description": "SMall molecule (HCNO)",
      "num_frames": 1000,
      "num_steps": 100000,
      "exploded_frame": -1,
      "drift_frame": -1,
      "score": 1.0
    },
    {
      "structure_name": "Small_molecule_Sulfur",
      "description": "Small molecule (contains Sulfur)",
      "num_frames": 1000,
      "num_steps": 100000,
      "exploded_frame": -1,
      "drift_frame": -1,
      "score": 1.0
    },
    {
      "structure_name": "Small_molecule_Halogen",
      "description": "Small molecule (contains Halogens)",
      "num_frames": 1000,
      "num_steps": 100000,
      "exploded_frame": -1,
      "drift_frame": -1,
      "score": 1.0
    },
    {
      "structure_name": "Peptide_HCNO",
      "description": "Neurotensin in vacuum (PDB: 2LNF)",
      "num_frames": 1000,
      "num_steps": 100000,
      "exploded_frame": -1,
      "drift_frame": -1,
      "score": 1.0
    },
    {
      "structure_name": "Peptide_cys",
      "description": "Cyclic peptide with cysteines in vacuum (Oxytocin; PDB: 7OFG)",
      "num_frames": 1000,
      "num_steps": 100000,
      "exploded_frame": -1,
      "drift_frame": -1,
      "score": 1.0
    },
    {
      "structure_name": "Protein",
      "description": "Protein structure in vacuum (PDB: 1A7M)",
      "num_frames": 1000,
      "num_steps": 100000,
      "exploded_frame": -1,
      "drift_frame": -1,
      "score": 1.0
    },
    {
      "structure_name": "Peptide_solvated",
      "description": "Solvated Oxytocin (PDB: 7OFG)",
      "num_frames": 1000,
      "num_steps": 100000,
      "exploded_frame": -1,
      "drift_frame": -1,
      "score": 1.0
    },
    {
      "structure_name": "Peptide_solvated_ions",
      "description": "Solvated Neurotensin with counter-ions (PDB: 2LNF)",
      "num_frames": 1000,
      "num_steps": 100000,
      "exploded_frame": -1,
      "drift_frame": -1,
      "score": 1.0
    }
  ]
}