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) | 10.304 | 8.108 | 11.355 | 90.00 | 92.05 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.414 | 7.820 | 11.358 | 90.00 | 92.97 | 90.00 | -668.582 eV | 0.86% | Download CIF |
| MACE-OFF | P21 (4) | 10.096 | 7.894 | 11.173 | 90.00 | 92.97 | 90.00 | -66773.090 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21 (4) | 10.308 | 8.113 | 11.363 | 90.00 | 92.05 | 90.00 | -665.457 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.548 | 7.705 | 11.452 | 90.00 | 91.94 | 90.00 | -668.472 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.015 | 7.921 | 11.405 | 90.00 | 92.26 | 90.00 | -66773.006 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 10.216 | 8.095 | 11.512 | 90.00 | 91.87 | 90.00 | -665.396 eV | 0.42% | 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.