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) | 5.918 | 11.503 | 24.582 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.661 | 11.520 | 24.371 | 90.00 | 90.00 | 90.00 | -1110.961 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 5.721 | 11.405 | 24.546 | 90.00 | 90.00 | 90.00 | -118425.475 kJ/mol | 0.72% | Download CIF |
| UMA Best | P212121 (19) | 5.919 | 11.510 | 24.592 | 90.00 | 90.00 | 90.00 | -1108.204 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.752 | 11.511 | 23.994 | 90.00 | 90.00 | 90.00 | -1111.123 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.576 | 11.447 | 25.204 | 90.00 | 90.00 | 90.00 | -118425.458 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.706 | 11.601 | 25.323 | 90.00 | 90.00 | 90.00 | -1108.186 eV | 1.24% | 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.