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 | P21/c (14) | 13.701 | 10.357 | 17.828 | 90.00 | 101.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.241 | 10.201 | 17.692 | 90.00 | 99.24 | 90.00 | -1656.481 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 13.394 | 10.151 | 17.464 | 90.00 | 101.08 | 90.00 | -170897.170 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 13.605 | 10.325 | 17.780 | 90.00 | 100.95 | 90.00 | -1648.774 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.248 | 10.177 | 17.781 | 90.00 | 99.57 | 90.00 | -1656.478 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.418 | 10.055 | 17.552 | 90.00 | 101.47 | 90.00 | -170897.171 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.752 | 10.079 | 18.094 | 90.00 | 102.40 | 90.00 | -1648.612 eV | 0.84% | 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.