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) | 6.315 | 4.699 | 20.500 | 90.00 | 91.68 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.285 | 4.743 | 20.204 | 90.00 | 92.70 | 90.00 | -426.719 eV | 0.57% | Download CIF |
| MACE-OFF | P21 (4) | 6.537 | 4.388 | 20.418 | 90.00 | 94.16 | 90.00 | -48627.145 kJ/mol | 1.99% | Download CIF |
| UMA Best | P21 (4) | 6.345 | 4.724 | 20.613 | 90.00 | 91.72 | 90.00 | -425.577 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 6.344 | 4.751 | 19.923 | 90.00 | 92.17 | 90.00 | -426.711 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.628 | 4.223 | 20.599 | 90.00 | 95.72 | 90.00 | -48627.149 kJ/mol | 2.97% | Download CIF |
| GAFF+UMA | P21 (4) | 6.720 | 4.361 | 21.143 | 90.00 | 95.54 | 90.00 | -425.428 eV | 3.15% | 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.