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 | P-1 (2) | 5.616 | 9.350 | 25.070 | 88.33 | 87.44 | 83.16 | - | - | Download CIF |
| MACE | P-1 (2) | 5.248 | 9.421 | 25.040 | 90.11 | 90.34 | 94.33 | -848.143 eV | 2.71% | Download CIF |
| MACE-OFF | P-1 (2) | 5.443 | 9.243 | 24.936 | 89.24 | 89.04 | 84.97 | -87525.535 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 5.521 | 9.406 | 25.041 | 88.88 | 88.68 | 84.68 | -844.642 eV | 0.71% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.263 | 9.508 | 24.671 | 89.54 | 88.43 | 86.13 | -848.135 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.475 | 9.480 | 23.595 | 90.87 | 93.70 | 90.49 | -87525.429 kJ/mol | 3.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.612 | 9.701 | 23.805 | 88.34 | 85.48 | 89.06 | -844.369 eV | 2.21% | 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.