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) | 29.153 | 9.021 | 12.726 | 90.00 | 93.00 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.213 | 9.074 | 12.485 | 90.00 | 92.13 | 90.00 | -2234.283 eV | 1.03% | Download CIF |
| MACE-OFF | C2/c (15) | 28.892 | 8.932 | 12.265 | 90.00 | 93.31 | 90.00 | -233403.378 kJ/mol | 0.95% | Download CIF |
| UMA Best | C2/c (15) | 29.110 | 9.014 | 12.607 | 90.00 | 92.99 | 90.00 | -2226.455 eV | 0.19% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.609 | 9.003 | 12.452 | 90.00 | 93.62 | 90.00 | -2234.558 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.965 | 8.585 | 12.386 | 90.00 | 96.64 | 90.00 | -233403.609 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.405 | 8.767 | 12.609 | 90.00 | 96.22 | 90.00 | -2226.297 eV | 1.07% | 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.