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) | 7.245 | 8.519 | 11.478 | 90.00 | 95.64 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.531 | 8.038 | 11.107 | 90.00 | 97.63 | 90.00 | -472.073 eV | 2.32% | Download CIF |
| MACE-OFF | P21 (4) | 6.912 | 8.513 | 11.489 | 90.00 | 95.29 | 90.00 | -57820.800 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 7.246 | 8.528 | 11.488 | 90.00 | 95.58 | 90.00 | -469.497 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.352 | 8.389 | 11.173 | 90.00 | 98.95 | 90.00 | -471.829 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.945 | 8.327 | 11.501 | 90.00 | 95.30 | 90.00 | -57820.764 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21 (4) | 7.233 | 8.447 | 11.492 | 90.00 | 96.24 | 90.00 | -469.539 eV | 0.24% | 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.