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) | 3.691 | 6.459 | 15.197 | 80.75 | 83.74 | 85.09 | - | - | Download CIF |
| MACE Best | P-1 (2) | 3.705 | 6.460 | 15.158 | 81.55 | 84.19 | 85.47 | -240.823 eV | 0.26% | Download CIF |
| MACE-OFF | P-1 (2) | 3.678 | 6.523 | 15.029 | 80.93 | 83.65 | 85.21 | -31829.847 kJ/mol | 0.44% | Download CIF |
| UMA | P-1 (2) | 3.777 | 6.531 | 15.170 | 80.99 | 83.96 | 85.36 | -239.082 eV | 0.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.570 | 7.419 | 14.295 | 101.27 | 96.29 | 94.95 | -240.684 eV | 7.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.645 | 8.048 | 12.265 | 98.44 | 96.54 | 91.88 | -31829.621 kJ/mol | 10.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.770 | 7.653 | 13.399 | 77.82 | 87.12 | 87.36 | -238.964 eV | 6.20% | 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.