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) | 17.430 | 12.174 | 16.526 | 90.00 | 100.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.174 | 11.685 | 16.370 | 90.00 | 98.26 | 90.00 | -2211.714 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 17.093 | 12.119 | 16.187 | 90.00 | 103.12 | 90.00 | -216797.491 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 17.432 | 12.176 | 16.528 | 90.00 | 100.76 | 90.00 | -2203.707 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.239 | 11.648 | 16.365 | 90.00 | 98.41 | 90.00 | -2211.714 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.284 | 11.881 | 16.068 | 90.00 | 103.48 | 90.00 | -216797.517 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.542 | 11.923 | 16.307 | 90.00 | 101.90 | 90.00 | -2203.738 eV | 0.78% | 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.