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 | P212121 (19) | 9.441 | 11.460 | 20.235 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.490 | 10.935 | 19.441 | 90.00 | 90.00 | 90.00 | -1453.779 eV | 1.50% | Download CIF |
| MACE-OFF | P212121 (19) | 9.145 | 11.265 | 19.472 | 90.00 | 90.00 | 90.00 | -135791.331 kJ/mol | 1.44% | Download CIF |
| UMA Best | P212121 (19) | 9.418 | 11.398 | 19.845 | 90.00 | 90.00 | 90.00 | -1448.216 eV | 0.45% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.547 | 10.929 | 19.360 | 90.00 | 90.00 | 90.00 | -1453.836 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.150 | 11.252 | 19.501 | 90.00 | 90.00 | 90.00 | -135791.327 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.439 | 11.542 | 19.604 | 90.00 | 90.00 | 90.00 | -1448.007 eV | 0.64% | 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.