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) | 7.141 | 8.937 | 20.605 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.994 | 8.566 | 20.439 | 90.00 | 90.00 | 90.00 | -912.102 eV | 1.17% | Download CIF |
| MACE-OFF | P212121 (19) | 7.093 | 8.535 | 20.489 | 90.00 | 90.00 | 90.00 | -110191.124 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 7.115 | 8.839 | 20.595 | 90.00 | 90.00 | 90.00 | -909.448 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.357 | 7.849 | 20.509 | 90.00 | 90.00 | 90.00 | -912.090 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.309 | 8.270 | 20.584 | 90.00 | 90.00 | 90.00 | -110190.904 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.346 | 8.494 | 20.771 | 90.00 | 90.00 | 90.00 | -909.136 eV | 1.44% | 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.