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) | 7.142 | 9.373 | 26.122 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.499 | 9.059 | 25.937 | 90.00 | 90.00 | 90.00 | -1182.425 eV | 2.18% | Download CIF |
| MACE-OFF | P212121 (19) | 6.951 | 9.220 | 25.689 | 90.00 | 90.00 | 90.00 | -129050.843 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 7.136 | 9.364 | 26.112 | 90.00 | 90.00 | 90.00 | -1177.946 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.564 | 8.994 | 25.997 | 90.00 | 90.00 | 90.00 | -1182.268 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.088 | 9.170 | 25.383 | 90.00 | 90.00 | 90.00 | -129050.863 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.125 | 9.244 | 25.785 | 90.00 | 90.00 | 90.00 | -1177.759 eV | 0.48% | 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.