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) | 8.366 | 10.488 | 11.585 | 100.59 | 91.97 | 101.90 | - | - | Download CIF |
| MACE | P-1 (2) | 8.357 | 10.200 | 11.420 | 102.05 | 90.81 | 102.58 | -612.793 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.134 | 10.311 | 11.393 | 100.76 | 91.18 | 100.94 | -70408.231 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 8.373 | 10.493 | 11.595 | 100.57 | 91.98 | 101.89 | -611.238 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.651 | 9.509 | 11.624 | 101.93 | 92.43 | 100.76 | -612.781 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.323 | 9.483 | 11.668 | 101.10 | 92.76 | 99.13 | -70408.209 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.774 | 9.549 | 11.735 | 100.40 | 94.67 | 99.09 | -611.209 eV | 3.05% | 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.