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/c (14) | 10.745 | 8.670 | 12.747 | 90.00 | 96.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.378 | 8.479 | 12.560 | 90.00 | 96.60 | 90.00 | -783.309 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 10.230 | 7.738 | 12.220 | 90.00 | 104.11 | 90.00 | -94012.920 kJ/mol | 3.99% | Download CIF |
| UMA Best | P21/c (14) | 10.734 | 8.662 | 12.735 | 90.00 | 96.51 | 90.00 | -780.311 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.270 | 8.475 | 12.595 | 90.00 | 94.19 | 90.00 | -783.293 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.412 | 8.429 | 12.460 | 90.00 | 93.75 | 90.00 | -94869.975 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.622 | 8.612 | 12.759 | 90.00 | 93.61 | 90.00 | -780.053 eV | 0.59% | 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.