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) | 6.230 | 13.697 | 11.859 | 90.00 | 92.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.184 | 13.535 | 11.727 | 90.00 | 92.70 | 90.00 | -692.119 eV | 0.53% | Download CIF |
| MACE-OFF | P21 (4) | 6.114 | 13.663 | 11.192 | 90.00 | 92.40 | 90.00 | -67780.334 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 6.244 | 13.761 | 11.743 | 90.00 | 93.21 | 90.00 | -689.460 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 6.282 | 13.641 | 11.478 | 90.00 | 92.99 | 90.00 | -691.761 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.190 | 13.674 | 11.108 | 90.00 | 92.35 | 90.00 | -67780.284 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21 (4) | 6.339 | 13.756 | 11.474 | 90.00 | 93.78 | 90.00 | -689.529 eV | 0.98% | 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.