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) | 6.761 | 5.506 | 11.393 | 90.00 | 97.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.462 | 5.894 | 10.689 | 90.00 | 97.60 | 90.00 | -275.352 eV | 2.99% | Download CIF |
| MACE-OFF | P21 (4) | 6.179 | 5.777 | 11.431 | 90.00 | 95.53 | 90.00 | -46862.015 kJ/mol | 2.45% | Download CIF |
| UMA Best | P21 (4) | 6.816 | 5.578 | 11.567 | 90.00 | 97.47 | 90.00 | -273.480 eV | 0.64% | Download CIF |
| GAFF+MACE | P21 (4) | 6.354 | 5.950 | 10.737 | 90.00 | 97.49 | 90.00 | -275.349 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.137 | 5.827 | 11.395 | 90.00 | 95.11 | 90.00 | -46862.022 kJ/mol | 2.69% | Download CIF |
| GAFF+UMA | P21 (4) | 6.427 | 5.796 | 11.754 | 90.00 | 96.71 | 90.00 | -273.425 eV | 2.26% | 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.