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/c (14) | 9.576 | 16.900 | 7.390 | 90.00 | 95.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.403 | 16.773 | 7.294 | 90.00 | 95.23 | 90.00 | -835.354 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 9.400 | 16.585 | 7.244 | 90.00 | 95.30 | 90.00 | -79277.050 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 9.582 | 16.904 | 7.394 | 90.00 | 95.83 | 90.00 | -832.300 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.337 | 16.841 | 7.313 | 90.00 | 92.81 | 90.00 | -835.282 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.405 | 16.734 | 7.313 | 90.00 | 93.08 | 90.00 | -79276.950 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.515 | 17.049 | 7.429 | 90.00 | 93.49 | 90.00 | -832.222 eV | 0.56% | 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.