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 | P21 (4) | 10.371 | 8.919 | 11.081 | 90.00 | 114.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.155 | 8.651 | 10.772 | 90.00 | 114.10 | 90.00 | -662.612 eV | 1.36% | Download CIF |
| MACE-OFF | P21 (4) | 10.203 | 8.718 | 10.820 | 90.00 | 114.96 | 90.00 | -74920.232 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21 (4) | 10.373 | 8.922 | 11.085 | 90.00 | 114.65 | 90.00 | -659.525 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.187 | 8.670 | 10.864 | 90.00 | 115.52 | 90.00 | -662.570 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.229 | 8.697 | 10.810 | 90.00 | 115.87 | 90.00 | -74920.241 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 10.365 | 8.830 | 11.227 | 90.00 | 116.15 | 90.00 | -659.459 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.