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) | 9.363 | 9.400 | 11.831 | 90.00 | 97.52 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.147 | 9.268 | 11.665 | 90.00 | 97.47 | 90.00 | -670.276 eV | 0.86% | Download CIF |
| MACE-OFF | P21 (4) | 9.131 | 9.104 | 11.681 | 90.00 | 96.64 | 90.00 | -73766.270 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 9.279 | 9.314 | 11.775 | 90.00 | 97.43 | 90.00 | -667.474 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 9.117 | 9.185 | 11.676 | 90.00 | 95.70 | 90.00 | -670.265 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.103 | 9.100 | 11.633 | 90.00 | 95.08 | 90.00 | -73766.233 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 9.259 | 9.231 | 11.784 | 90.00 | 95.19 | 90.00 | -667.376 eV | 0.77% | 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.