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 | P212121 (19) | 5.240 | 9.579 | 30.177 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.435 | 9.596 | 29.651 | 90.00 | 90.00 | 90.00 | -1078.306 eV | 0.94% | Download CIF |
| MACE-OFF | P212121 (19) | 5.103 | 9.534 | 29.756 | 90.00 | 90.00 | 90.00 | -112373.808 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 5.265 | 9.616 | 30.329 | 90.00 | 90.00 | 90.00 | -1073.923 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.622 | 9.298 | 29.662 | 90.00 | 90.00 | 90.00 | -1078.224 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.232 | 9.304 | 29.371 | 90.00 | 90.00 | 90.00 | -112373.777 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.408 | 9.358 | 30.338 | 90.00 | 90.00 | 90.00 | -1073.864 eV | 1.01% | 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.