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) | 12.342 | 5.885 | 18.316 | 90.00 | 99.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.382 | 5.765 | 19.427 | 90.00 | 111.56 | 90.00 | -922.507 eV | 2.52% | Download CIF |
| MACE-OFF | P21/c (14) | 11.983 | 5.915 | 18.080 | 90.00 | 98.86 | 90.00 | -119957.501 kJ/mol | 0.85% | Download CIF |
| UMA | P21/c (14) | 12.410 | 5.904 | 18.346 | 90.00 | 99.93 | 90.00 | -921.181 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.360 | 5.877 | 18.725 | 90.00 | 104.36 | 90.00 | -922.260 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.692 | 5.976 | 18.205 | 90.00 | 98.37 | 90.00 | -119957.521 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.341 | 5.934 | 18.357 | 90.00 | 99.85 | 90.00 | -921.178 eV | 0.21% | 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.