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) | 7.378 | 23.878 | 7.437 | 90.00 | 90.78 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.461 | 23.903 | 7.472 | 90.00 | 92.66 | 90.00 | -919.570 eV | 0.46% | Download CIF |
| MACE-OFF | P21 (4) | 7.327 | 23.776 | 7.396 | 90.00 | 90.15 | 90.00 | -109601.127 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21 (4) | 7.392 | 23.930 | 7.454 | 90.00 | 90.86 | 90.00 | -917.266 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 7.473 | 23.433 | 7.653 | 90.00 | 93.95 | 90.00 | -919.542 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.418 | 23.417 | 7.456 | 90.00 | 90.59 | 90.00 | -109601.163 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P21 (4) | 7.561 | 23.761 | 7.585 | 90.00 | 92.00 | 90.00 | -917.209 eV | 0.94% | 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.