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) | 13.070 | 8.174 | 16.287 | 90.00 | 120.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.623 | 7.919 | 16.266 | 90.00 | 119.88 | 90.00 | -954.160 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 13.651 | 8.123 | 16.774 | 90.00 | 123.63 | 90.00 | -195104.590 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 13.294 | 8.312 | 16.424 | 90.00 | 120.55 | 90.00 | -951.116 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.658 | 8.471 | 15.212 | 90.00 | 120.54 | 90.00 | -953.658 eV | 3.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.864 | 8.176 | 15.821 | 90.00 | 120.22 | 90.00 | -195103.840 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.017 | 8.378 | 15.739 | 90.00 | 120.25 | 90.00 | -950.463 eV | 2.23% | 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.