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 | Fdd2 (43) | 20.889 | 36.434 | 7.320 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 20.583 | 36.070 | 7.335 | 90.00 | 90.00 | 90.00 | -3671.463 eV | 0.44% | Download CIF |
| MACE-OFF | Fdd2 (43) | 20.631 | 36.175 | 6.969 | 90.00 | 90.00 | 90.00 | -406138.002 kJ/mol | 1.12% | Download CIF |
| UMA Best | Fdd2 (43) | 20.888 | 36.447 | 7.319 | 90.00 | 90.00 | 90.00 | -3665.697 eV | 0.01% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 20.237 | 35.848 | 7.531 | 90.00 | 90.00 | 90.00 | -3672.657 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 20.229 | 36.264 | 7.165 | 90.00 | 90.00 | 90.00 | -406137.158 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 20.351 | 36.496 | 7.429 | 90.00 | 90.00 | 90.00 | -3664.066 eV | 0.70% | 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.