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) | 12.233 | 7.937 | 13.164 | 90.00 | 104.75 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 12.233 | 7.937 | 13.164 | 90.00 | 104.75 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 12.537 | 7.863 | 12.930 | 90.00 | 105.32 | 90.00 | -102618.729 kJ/mol | 0.92% | Download CIF |
| UMA | C2/c (15) | 12.278 | 7.968 | 13.200 | 90.00 | 104.24 | 90.00 | -820.675 eV | 0.22% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.233 | 7.937 | 13.164 | 90.00 | 104.75 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.477 | 7.580 | 13.443 | 90.00 | 107.16 | 90.00 | -102618.630 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.211 | 7.867 | 13.552 | 90.00 | 107.04 | 90.00 | -820.623 eV | 0.88% | 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.