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) | 7.647 | 8.145 | 15.583 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.559 | 8.063 | 15.481 | 90.00 | 90.00 | 90.00 | -620.461 eV | 0.47% | Download CIF |
| MACE-OFF | P212121 (19) | 7.419 | 7.895 | 15.393 | 90.00 | 90.00 | 90.00 | -92935.026 kJ/mol | 1.21% | Download CIF |
| UMA Best | P212121 (19) | 7.652 | 8.144 | 15.592 | 90.00 | 90.00 | 90.00 | -618.272 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.506 | 8.018 | 15.502 | 90.00 | 90.00 | 90.00 | -620.447 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.414 | 7.900 | 15.392 | 90.00 | 90.00 | 90.00 | -92935.028 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.643 | 7.963 | 15.640 | 90.00 | 90.00 | 90.00 | -618.232 eV | 0.44% | 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.