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) | 9.266 | 25.625 | 7.664 | 90.00 | 90.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.190 | 23.815 | 7.730 | 90.00 | 90.81 | 90.00 | -1228.700 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.152 | 25.030 | 7.561 | 90.00 | 92.68 | 90.00 | -141235.049 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 9.253 | 24.975 | 7.699 | 90.00 | 90.39 | 90.00 | -1222.053 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.175 | 23.687 | 7.836 | 90.00 | 90.49 | 90.00 | -1228.705 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.314 | 24.054 | 7.808 | 90.00 | 95.30 | 90.00 | -141235.059 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.461 | 23.986 | 7.948 | 90.00 | 93.04 | 90.00 | -1221.815 eV | 2.26% | 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.