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) | 8.406 | 7.505 | 16.001 | 90.00 | 116.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.873 | 7.096 | 15.365 | 90.00 | 109.57 | 90.00 | -543.226 eV | 3.16% | Download CIF |
| MACE-OFF | P21/c (14) | 8.162 | 7.170 | 15.867 | 90.00 | 114.17 | 90.00 | -111263.426 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 8.571 | 7.612 | 16.319 | 90.00 | 116.91 | 90.00 | -546.050 eV | 0.91% | Download CIF |
| GAFF+MACE | P21 (4) | 8.460 | 7.182 | 15.463 | 90.00 | 94.13 | 90.00 | -542.307 eV | 3.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.089 | 7.121 | 15.996 | 90.00 | 113.87 | 90.00 | -111263.423 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21 (4) | 8.443 | 7.545 | 15.013 | 90.00 | 94.70 | 90.00 | -546.031 eV | 3.23% | 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.