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 (5) | 19.175 | 9.660 | 13.399 | 90.00 | 120.23 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 18.770 | 9.455 | 13.212 | 90.00 | 119.97 | 90.00 | -1407.707 eV | 0.96% | Download CIF |
| MACE-OFF | C2 (5) | 18.840 | 9.538 | 13.249 | 90.00 | 121.05 | 90.00 | -151814.785 kJ/mol | 0.76% | Download CIF |
| UMA Best | C2 (5) | 19.181 | 9.663 | 13.403 | 90.00 | 120.23 | 90.00 | -1401.369 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 18.764 | 9.454 | 13.135 | 90.00 | 119.56 | 90.00 | -1407.705 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 18.780 | 9.539 | 13.141 | 90.00 | 120.02 | 90.00 | -151814.725 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | C2 (5) | 19.074 | 9.633 | 13.236 | 90.00 | 119.33 | 90.00 | -1401.309 eV | 0.42% | 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.