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) | 17.878 | 11.834 | 7.073 | 90.00 | 93.53 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.320 | 12.023 | 7.523 | 90.00 | 92.17 | 90.00 | -1009.329 eV | 2.91% | Download CIF |
| MACE-OFF Best | C2/c (15) | 18.313 | 11.926 | 6.969 | 90.00 | 94.15 | 90.00 | -91575.220 kJ/mol | 0.84% | Download CIF |
| UMA | C2/c (15) | 18.378 | 11.961 | 7.187 | 90.00 | 92.73 | 90.00 | -1005.143 eV | 0.99% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.298 | 11.123 | 7.474 | 90.00 | 92.36 | 90.00 | -1006.958 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.008 | 11.295 | 7.362 | 90.00 | 96.47 | 90.00 | -91575.632 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | C2 (5) | 18.457 | 11.355 | 7.601 | 90.00 | 94.53 | 90.00 | -1005.253 eV | 2.55% | 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.