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) | 9.457 | 6.503 | 11.662 | 90.00 | 106.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.410 | 6.436 | 11.080 | 90.00 | 105.36 | 90.00 | -454.549 eV | 1.16% | Download CIF |
| MACE-OFF | P21 (4) | 9.286 | 6.471 | 11.540 | 90.00 | 105.83 | 90.00 | -59126.253 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21 (4) | 9.466 | 6.507 | 11.671 | 90.00 | 106.18 | 90.00 | -453.186 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.498 | 6.438 | 11.027 | 90.00 | 104.93 | 90.00 | -454.536 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.332 | 6.424 | 11.576 | 90.00 | 106.43 | 90.00 | -59126.247 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21 (4) | 9.677 | 6.391 | 11.706 | 90.00 | 107.21 | 90.00 | -453.065 eV | 0.83% | 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.