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) | 7.181 | 7.713 | 25.267 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.917 | 7.552 | 25.180 | 90.00 | 90.00 | 90.00 | -912.779 eV | 1.02% | Download CIF |
| MACE-OFF | P212121 (19) | 7.079 | 7.500 | 25.088 | 90.00 | 90.00 | 90.00 | -105580.611 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 7.142 | 7.655 | 25.217 | 90.00 | 90.00 | 90.00 | -910.065 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.724 | 7.562 | 25.811 | 90.00 | 90.00 | 90.00 | -912.758 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.861 | 7.602 | 25.557 | 90.00 | 90.00 | 90.00 | -105580.599 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.906 | 7.643 | 25.857 | 90.00 | 90.00 | 90.00 | -910.063 eV | 1.18% | 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.