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) | 18.594 | 12.368 | 18.419 | 90.00 | 106.23 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.582 | 12.140 | 18.067 | 90.00 | 104.52 | 90.00 | -2641.531 eV | 0.79% | Download CIF |
| MACE-OFF | C2/c (15) | 17.966 | 12.255 | 18.096 | 90.00 | 105.04 | 90.00 | -339961.860 kJ/mol | 1.12% | Download CIF |
| UMA Best | C2/c (15) | 18.596 | 12.370 | 18.421 | 90.00 | 106.23 | 90.00 | -2630.431 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.427 | 12.134 | 18.201 | 90.00 | 104.03 | 90.00 | -2641.393 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.967 | 12.187 | 18.204 | 90.00 | 104.90 | 90.00 | -339961.775 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.514 | 12.309 | 18.551 | 90.00 | 105.48 | 90.00 | -2630.026 eV | 0.34% | 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.