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) | 5.315 | 11.630 | 15.990 | 90.00 | 94.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.403 | 11.450 | 15.691 | 90.00 | 95.12 | 90.00 | -645.020 eV | 0.86% | Download CIF |
| MACE-OFF | P21 (4) | 5.261 | 11.596 | 15.850 | 90.00 | 96.40 | 90.00 | -88095.023 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21 (4) | 5.327 | 11.667 | 16.025 | 90.00 | 95.07 | 90.00 | -643.289 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 5.471 | 11.302 | 15.520 | 90.00 | 92.91 | 90.00 | -645.041 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.262 | 11.647 | 15.649 | 90.00 | 96.13 | 90.00 | -88094.947 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21 (4) | 5.283 | 11.837 | 15.934 | 90.00 | 94.79 | 90.00 | -643.242 eV | 0.47% | 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.