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) | 8.756 | 16.203 | 17.199 | 90.00 | 112.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.858 | 16.113 | 16.688 | 90.00 | 114.08 | 90.00 | -1462.027 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 8.646 | 16.003 | 16.957 | 90.00 | 112.56 | 90.00 | -165842.326 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 8.700 | 16.182 | 17.152 | 90.00 | 113.49 | 90.00 | -1458.286 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.873 | 16.142 | 16.582 | 90.00 | 113.93 | 90.00 | -1462.014 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.494 | 16.230 | 16.704 | 90.00 | 112.20 | 90.00 | -165842.206 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.601 | 16.285 | 16.821 | 90.00 | 111.61 | 90.00 | -1458.180 eV | 0.86% | 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.