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) | 8.179 | 8.551 | 14.926 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.073 | 8.480 | 14.447 | 90.00 | 90.00 | 90.00 | -728.001 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 7.739 | 8.493 | 14.987 | 90.00 | 90.00 | 90.00 | -95213.828 kJ/mol | 1.08% | Download CIF |
| UMA Best | P212121 (19) | 8.120 | 8.534 | 14.723 | 90.00 | 90.00 | 90.00 | -727.240 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.939 | 8.528 | 15.243 | 90.00 | 90.00 | 90.00 | -727.710 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.697 | 8.495 | 15.218 | 90.00 | 90.00 | 90.00 | -95213.808 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.017 | 8.532 | 14.777 | 90.00 | 90.00 | 90.00 | -727.103 eV | 0.53% | 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.