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) | 11.552 | 12.711 | 16.719 | 102.52 | 90.55 | 99.62 | - | - | Download CIF |
| MACE | P-1 (2) | 11.536 | 12.723 | 16.683 | 102.52 | 90.41 | 99.59 | -1671.980 eV | 0.09% | Download CIF |
| MACE-OFF | P-1 (2) | 11.406 | 12.441 | 16.508 | 102.32 | 91.24 | 99.44 | -173197.516 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 11.556 | 12.714 | 16.725 | 102.51 | 90.55 | 99.62 | -1663.785 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.567 | 12.520 | 17.396 | 105.32 | 91.43 | 97.06 | -1671.787 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.457 | 12.162 | 16.735 | 101.71 | 91.12 | 98.61 | -173197.443 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.578 | 12.733 | 16.755 | 102.46 | 90.30 | 98.97 | -1663.707 eV | 0.19% | 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.