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) | 5.230 | 19.498 | 9.519 | 90.00 | 102.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.201 | 18.414 | 9.180 | 90.00 | 102.53 | 90.00 | -620.939 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 5.056 | 19.122 | 9.440 | 90.00 | 103.05 | 90.00 | -84450.413 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 5.220 | 19.489 | 9.485 | 90.00 | 102.16 | 90.00 | -620.231 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.140 | 18.452 | 9.267 | 90.00 | 102.42 | 90.00 | -620.809 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.042 | 19.060 | 9.467 | 90.00 | 103.45 | 90.00 | -84450.311 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.181 | 19.426 | 9.578 | 90.00 | 102.62 | 90.00 | -620.178 eV | 0.37% | 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.