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 | C2/c (15) | 42.941 | 6.242 | 13.228 | 90.00 | 94.68 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 43.425 | 6.234 | 13.655 | 90.00 | 95.93 | 90.00 | -2621.373 eV | 0.86% | Download CIF |
| MACE-OFF | C2/c (15) | 42.745 | 6.179 | 12.741 | 90.00 | 95.11 | 90.00 | -278670.773 kJ/mol | 0.90% | Download CIF |
| UMA Best | C2/c (15) | 43.149 | 6.248 | 13.363 | 90.00 | 95.02 | 90.00 | -2611.992 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 43.573 | 6.216 | 13.910 | 90.00 | 98.14 | 90.00 | -2621.455 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 43.699 | 6.173 | 12.454 | 90.00 | 97.51 | 90.00 | -278671.232 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | C2/c (15) | 42.686 | 6.252 | 13.480 | 90.00 | 95.04 | 90.00 | -2611.740 eV | 0.48% | 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.