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 | P-1 (2) | 8.268 | 9.756 | 22.444 | 89.99 | 89.97 | 80.93 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.821 | 9.593 | 22.356 | 89.90 | 89.79 | 79.66 | -1163.110 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 8.123 | 9.601 | 21.872 | 90.02 | 90.02 | 100.53 | -115084.815 kJ/mol | 2.80% | Download CIF |
| UMA | P-1 (2) | 8.247 | 9.723 | 22.369 | 90.00 | 90.03 | 99.17 | -1160.390 eV | 1.85% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.848 | 22.056 | 11.228 | 90.00 | 121.34 | 90.00 | -1162.798 eV | 33.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.036 | 22.103 | 11.311 | 90.00 | 122.58 | 90.00 | -115084.710 kJ/mol | 33.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.113 | 22.254 | 11.466 | 90.00 | 123.09 | 90.00 | -1160.327 eV | 33.72% | 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.