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) | 10.477 | 14.593 | 7.714 | 90.00 | 93.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.292 | 14.496 | 7.612 | 90.00 | 95.34 | 90.00 | -791.346 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 10.362 | 14.421 | 7.571 | 90.00 | 92.62 | 90.00 | -98894.747 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 10.503 | 14.620 | 7.734 | 90.00 | 93.45 | 90.00 | -789.331 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.539 | 14.607 | 7.458 | 90.00 | 96.09 | 90.00 | -791.294 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.909 | 14.414 | 7.228 | 90.00 | 94.67 | 90.00 | -98894.763 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.805 | 14.720 | 7.731 | 90.00 | 94.91 | 90.00 | -789.218 eV | 0.84% | 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.