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) | 9.545 | 10.757 | 19.011 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.323 | 10.585 | 18.670 | 90.00 | 90.00 | 90.00 | -1260.412 eV | 0.95% | Download CIF |
| MACE-OFF | P212121 (19) | 9.236 | 10.325 | 18.510 | 90.00 | 90.00 | 90.00 | -140951.516 kJ/mol | 1.65% | Download CIF |
| UMA Best | P212121 (19) | 9.432 | 10.694 | 18.975 | 90.00 | 90.00 | 90.00 | -1256.017 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.151 | 10.718 | 18.838 | 90.00 | 90.00 | 90.00 | -1260.382 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.795 | 10.322 | 19.875 | 90.00 | 90.00 | 90.00 | -140950.959 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.066 | 10.500 | 20.168 | 90.00 | 90.00 | 90.00 | -1255.581 eV | 2.25% | 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.