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) | 7.497 | 14.152 | 14.052 | 90.00 | 108.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.347 | 14.537 | 13.424 | 90.00 | 105.20 | 90.00 | -975.375 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 7.397 | 13.910 | 13.823 | 90.00 | 109.29 | 90.00 | -117923.793 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 7.499 | 14.163 | 14.057 | 90.00 | 108.89 | 90.00 | -972.363 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.355 | 14.532 | 13.429 | 90.00 | 105.32 | 90.00 | -975.380 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.385 | 14.348 | 13.790 | 90.00 | 110.10 | 90.00 | -117923.605 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.493 | 14.535 | 13.940 | 90.00 | 109.51 | 90.00 | -972.249 eV | 0.65% | 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.