diff --git "a/MACE-MP_ext/nve_energy_conservation/result.json" "b/MACE-MP_ext/nve_energy_conservation/result.json" new file mode 100644--- /dev/null +++ "b/MACE-MP_ext/nve_energy_conservation/result.json" @@ -0,0 +1,8091 @@ +{ + "failed": false, + "score": 1.0, + "structure_results": [ + { + "structure_name": "Small_molecule_HCNO", + "description": "Small molecule (HCNO) in vacuum", + "system_class": "vacuum", + "num_atoms": 46, + "num_frames": 1001, + "times_ps": [ + 0.0, + 0.05, + 0.1, + 0.15, + 0.2, + 0.25, + 0.3, + 0.35, + 0.4, + 0.45, + 0.5, + 0.55, + 0.6, + 0.65, + 0.7, + 0.75, + 0.8, + 0.85, + 0.9, + 0.95, + 1.0, + 1.05, + 1.1, + 1.15, + 1.2, + 1.25, + 1.3, + 1.35, + 1.4, + 1.45, + 1.5, + 1.55, + 1.6, + 1.65, + 1.7, + 1.75, + 1.8, + 1.85, + 1.9, + 1.95, + 2.0, + 2.05, + 2.1, + 2.15, + 2.2, + 2.25, + 2.3, + 2.35, + 2.4, + 2.45, + 2.5, + 2.55, + 2.6, + 2.65, + 2.7, + 2.75, + 2.8, + 2.85, + 2.9, + 2.95, + 3.0, + 3.05, + 3.1, + 3.15, + 3.2, + 3.25, + 3.3, + 3.35, + 3.4, + 3.45, + 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