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 (5) | 26.555 | 8.737 | 11.494 | 90.00 | 114.32 | 90.00 | - | - | Download CIF |
| MACE Best | C2 (5) | 26.555 | 8.737 | 11.494 | 90.00 | 114.32 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2 (5) | 26.065 | 8.731 | 11.317 | 90.00 | 112.88 | 90.00 | -181341.114 kJ/mol | 0.71% | Download CIF |
| UMA | C2 (5) | 26.544 | 8.746 | 11.489 | 90.00 | 114.17 | 90.00 | -1591.612 eV | 0.04% | Download CIF |
| GAFF+MACE | C2 (5) | 25.974 | 8.403 | 11.282 | 90.00 | 115.49 | 90.00 | -1600.822 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 25.976 | 8.664 | 11.343 | 90.00 | 114.30 | 90.00 | -181342.437 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | C2 (5) | 26.521 | 8.711 | 11.409 | 90.00 | 114.86 | 90.00 | -1593.169 eV | 0.24% | 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.