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) | 5.429 | 5.568 | 10.495 | 101.51 | 104.54 | 97.06 | - | - | Download CIF |
| MACE | P-1 (2) | 5.298 | 6.011 | 9.566 | 77.70 | 79.72 | 88.30 | -195.079 eV | 8.52% | Download CIF |
| MACE-OFF | P-1 (2) | 5.238 | 5.548 | 10.487 | 101.63 | 104.04 | 95.95 | -27644.922 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 5.487 | 5.623 | 10.594 | 101.62 | 104.61 | 96.93 | -193.927 eV | 0.53% | Download CIF |
| GAFF+MACE | P1 (1) | 5.240 | 6.092 | 9.530 | 76.10 | 79.49 | 88.57 | -195.054 eV | 9.14% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.206 | 5.987 | 9.911 | 106.79 | 99.72 | 94.20 | -27644.854 kJ/mol | 4.07% | Download CIF |
| GAFF+UMA | P1 (1) | 5.405 | 6.086 | 10.141 | 106.46 | 101.29 | 93.29 | -193.836 eV | 3.29% | 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.