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 | P21 (4) | 8.370 | 8.487 | 10.814 | 90.00 | 93.88 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.317 | 8.147 | 10.432 | 90.00 | 91.53 | 90.00 | -514.541 eV | 1.58% | Download CIF |
| MACE-OFF | P21 (4) | 8.254 | 8.349 | 10.493 | 90.00 | 92.68 | 90.00 | -57291.700 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21 (4) | 8.374 | 8.494 | 10.819 | 90.00 | 93.89 | 90.00 | -512.050 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.355 | 8.118 | 10.394 | 90.00 | 91.00 | 90.00 | -514.546 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.394 | 8.232 | 10.401 | 90.00 | 91.38 | 90.00 | -57291.713 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 8.484 | 8.348 | 10.731 | 90.00 | 91.84 | 90.00 | -512.035 eV | 0.82% | 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.