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 | Cc (9) | 6.506 | 12.385 | 18.752 | 90.00 | 98.26 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 6.360 | 12.112 | 18.333 | 90.00 | 97.38 | 90.00 | -1011.437 eV | 1.20% | Download CIF |
| MACE-OFF | Cc (9) | 6.484 | 12.003 | 18.549 | 90.00 | 97.56 | 90.00 | -114008.858 kJ/mol | 0.82% | Download CIF |
| UMA Best | Cc (9) | 6.504 | 12.263 | 18.679 | 90.00 | 97.85 | 90.00 | -1008.996 eV | 0.27% | Download CIF |
| GAFF+MACE | Cc (9) | 6.406 | 12.016 | 18.258 | 90.00 | 97.56 | 90.00 | -1011.473 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.520 | 11.875 | 18.320 | 90.00 | 97.61 | 90.00 | -114008.894 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Cc (9) | 6.578 | 12.115 | 18.630 | 90.00 | 97.10 | 90.00 | -1008.971 eV | 0.76% | 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.