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) | 6.443 | 7.567 | 14.113 | 90.00 | 90.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.291 | 7.689 | 14.237 | 90.00 | 94.26 | 90.00 | -464.928 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 6.472 | 7.309 | 13.980 | 90.00 | 91.02 | 90.00 | -68115.534 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 6.412 | 7.521 | 14.048 | 90.00 | 90.68 | 90.00 | -463.092 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.255 | 7.770 | 14.254 | 90.00 | 95.05 | 90.00 | -464.938 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.444 | 7.333 | 14.006 | 90.00 | 91.24 | 90.00 | -68115.527 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.384 | 7.778 | 14.442 | 90.00 | 91.81 | 90.00 | -463.061 eV | 1.10% | 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.