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) | 11.795 | 14.264 | 11.053 | 90.00 | 93.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.360 | 13.992 | 10.780 | 90.00 | 91.96 | 90.00 | -1177.252 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 11.380 | 14.217 | 10.758 | 90.00 | 94.61 | 90.00 | -115056.228 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 11.792 | 14.271 | 11.052 | 90.00 | 93.16 | 90.00 | -1170.076 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.813 | 13.672 | 10.736 | 90.00 | 92.51 | 90.00 | -1177.208 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.759 | 13.846 | 10.513 | 90.00 | 92.03 | 90.00 | -115056.037 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.216 | 13.878 | 10.707 | 90.00 | 93.11 | 90.00 | -1169.806 eV | 1.57% | 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.