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) | 9.403 | 10.369 | 15.636 | 90.00 | 121.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.531 | 10.392 | 14.360 | 90.00 | 120.26 | 90.00 | -868.124 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 9.309 | 10.235 | 15.122 | 90.00 | 125.67 | 90.00 | -91486.207 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 9.325 | 10.288 | 15.371 | 90.00 | 122.26 | 90.00 | -863.432 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.513 | 10.399 | 14.404 | 90.00 | 120.50 | 90.00 | -868.118 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.127 | 10.321 | 15.229 | 90.00 | 124.73 | 90.00 | -91486.160 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.198 | 10.419 | 15.446 | 90.00 | 122.65 | 90.00 | -863.392 eV | 0.76% | 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.