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) | 10.375 | 11.286 | 19.831 | 90.00 | 113.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.422 | 10.912 | 20.221 | 90.00 | 117.45 | 90.00 | -1441.624 eV | 1.31% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.386 | 11.291 | 19.837 | 90.00 | 113.66 | 90.00 | -161590.340 kJ/mol | 0.03% | Download CIF |
| UMA | P21/c (14) | 10.521 | 11.318 | 19.978 | 90.00 | 114.21 | 90.00 | -1435.428 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.394 | 10.871 | 20.183 | 90.00 | 116.43 | 90.00 | -1440.370 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.695 | 9.963 | 21.279 | 90.00 | 120.63 | 90.00 | -161590.794 kJ/mol | 7.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.771 | 9.790 | 21.389 | 90.00 | 117.26 | 90.00 | -1431.098 eV | 7.70% | 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.