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) | 12.371 | 8.505 | 13.487 | 90.00 | 112.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.060 | 8.378 | 13.043 | 90.00 | 112.45 | 90.00 | -881.978 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 12.242 | 8.327 | 13.327 | 90.00 | 111.35 | 90.00 | -93366.586 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 12.188 | 8.323 | 13.408 | 90.00 | 111.79 | 90.00 | -877.756 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.066 | 8.376 | 13.041 | 90.00 | 112.75 | 90.00 | -881.987 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.261 | 8.130 | 13.114 | 90.00 | 110.72 | 90.00 | -93366.656 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.283 | 8.266 | 13.227 | 90.00 | 111.48 | 90.00 | -877.724 eV | 0.99% | 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.