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) | 7.705 | 9.761 | 9.651 | 90.00 | 98.35 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.680 | 9.536 | 9.468 | 90.00 | 98.64 | 90.00 | -499.549 eV | 0.78% | Download CIF |
| MACE-OFF | P21 (4) | 7.569 | 9.561 | 9.434 | 90.00 | 98.70 | 90.00 | -53192.968 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 7.710 | 9.770 | 9.655 | 90.00 | 98.34 | 90.00 | -496.864 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.086 | 9.005 | 9.607 | 90.00 | 97.69 | 90.00 | -499.619 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.569 | 9.388 | 9.399 | 90.00 | 94.44 | 90.00 | -53192.955 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21 (4) | 7.771 | 9.589 | 9.630 | 90.00 | 96.13 | 90.00 | -496.861 eV | 0.68% | 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.