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 | Cc (9) | 9.604 | 19.580 | 17.734 | 90.00 | 95.77 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.424 | 19.963 | 17.374 | 90.00 | 96.30 | 90.00 | -2118.249 eV | 1.03% | Download CIF |
| MACE-OFF | Cc (9) | 9.268 | 19.518 | 17.308 | 90.00 | 96.04 | 90.00 | -215444.468 kJ/mol | 1.06% | Download CIF |
| UMA Best | Cc (9) | 9.518 | 19.630 | 17.641 | 90.00 | 95.68 | 90.00 | -2109.021 eV | 0.29% | Download CIF |
| GAFF+MACE | Cc (9) | 9.288 | 20.224 | 17.140 | 90.00 | 96.77 | 90.00 | -2118.265 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.283 | 19.685 | 17.235 | 90.00 | 96.38 | 90.00 | -215444.461 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Cc (9) | 9.463 | 19.907 | 17.528 | 90.00 | 96.14 | 90.00 | -2108.958 eV | 0.75% | 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.