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) | 14.305 | 7.674 | 15.790 | 90.00 | 114.59 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.045 | 7.546 | 15.913 | 90.00 | 113.36 | 90.00 | -1066.480 eV | 0.82% | Download CIF |
| MACE-OFF | C2/c (15) | 13.550 | 7.225 | 16.272 | 90.00 | 113.15 | 90.00 | -127824.591 kJ/mol | 2.50% | Download CIF |
| UMA Best | C2/c (15) | 14.294 | 7.649 | 15.807 | 90.00 | 114.59 | 90.00 | -1062.291 eV | 0.09% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.321 | 7.854 | 15.860 | 90.00 | 111.38 | 90.00 | -1066.463 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.807 | 7.277 | 15.678 | 90.00 | 110.54 | 90.00 | -127824.395 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.072 | 7.511 | 15.956 | 90.00 | 113.13 | 90.00 | -1061.937 eV | 0.94% | 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.