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) | 5.658 | 10.150 | 15.874 | 90.00 | 95.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.566 | 10.248 | 15.461 | 90.00 | 93.14 | 90.00 | -598.464 eV | 1.04% | Download CIF |
| MACE-OFF | P21 (4) | 5.424 | 10.008 | 15.360 | 90.00 | 94.82 | 90.00 | -68613.736 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21 (4) | 5.662 | 10.157 | 15.885 | 90.00 | 94.99 | 90.00 | -595.505 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.378 | 10.648 | 15.329 | 90.00 | 91.73 | 90.00 | -598.489 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.370 | 10.153 | 15.342 | 90.00 | 96.08 | 90.00 | -68613.730 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21 (4) | 5.536 | 10.251 | 16.162 | 90.00 | 95.43 | 90.00 | -595.440 eV | 0.87% | 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.