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) | 5.499 | 17.126 | 9.123 | 90.00 | 95.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.460 | 16.718 | 9.146 | 90.00 | 96.54 | 90.00 | -586.534 eV | 0.63% | Download CIF |
| MACE-OFF | P21 (4) | 5.343 | 16.949 | 8.868 | 90.00 | 95.56 | 90.00 | -71722.381 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21 (4) | 5.455 | 17.103 | 9.081 | 90.00 | 95.71 | 90.00 | -585.063 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 5.397 | 16.673 | 9.294 | 90.00 | 97.58 | 90.00 | -586.550 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.329 | 16.892 | 8.685 | 90.00 | 96.28 | 90.00 | -71722.420 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21 (4) | 5.480 | 17.252 | 8.866 | 90.00 | 96.24 | 90.00 | -584.948 eV | 0.70% | 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.