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 | C2/c (15) | 38.327 | 12.158 | 9.715 | 90.00 | 95.51 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 36.647 | 11.969 | 9.623 | 90.00 | 95.12 | 90.00 | -2895.957 eV | 1.18% | Download CIF |
| MACE-OFF | C2/c (15) | 37.687 | 11.575 | 9.678 | 90.00 | 95.67 | 90.00 | -292005.153 kJ/mol | 1.16% | Download CIF |
| UMA Best | C2/c (15) | 38.382 | 11.993 | 9.712 | 90.00 | 95.53 | 90.00 | -2887.274 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 37.169 | 12.820 | 9.216 | 90.00 | 99.31 | 90.00 | -2895.284 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 38.491 | 12.055 | 9.309 | 90.00 | 100.13 | 90.00 | -292004.902 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 38.850 | 12.264 | 9.378 | 90.00 | 99.54 | 90.00 | -2886.998 eV | 1.32% | 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.