HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 6.530 | 12.978 | 14.201 | 74.42 | 83.30 | 83.41 | - | - | Download CIF |
| MACE | P-1 (2) | 6.605 | 12.552 | 13.902 | 76.60 | 84.38 | 84.73 | -777.837 eV | 1.51% | Download CIF |
| MACE-OFF | P-1 (2) | 6.495 | 12.865 | 14.115 | 74.29 | 83.27 | 83.57 | -84193.210 kJ/mol | 0.37% | Download CIF |
| UMA Best | P-1 (2) | 6.535 | 12.985 | 14.207 | 74.43 | 83.32 | 83.40 | -775.555 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.592 | 12.941 | 13.283 | 79.60 | 87.97 | 88.86 | -777.934 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.487 | 12.829 | 13.888 | 76.76 | 81.80 | 86.05 | -84192.980 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.556 | 13.040 | 13.956 | 76.56 | 81.53 | 85.70 | -775.445 eV | 1.01% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.