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) | 9.324 | 11.795 | 9.195 | 90.00 | 115.31 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.475 | 11.904 | 9.336 | 90.00 | 115.76 | 90.00 | -565.865 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 8.942 | 12.282 | 8.701 | 90.00 | 115.27 | 90.00 | -107233.453 kJ/mol | 2.27% | Download CIF |
| UMA | P21/c (14) | 9.503 | 12.013 | 9.371 | 90.00 | 115.63 | 90.00 | -568.233 eV | 0.98% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.463 | 14.963 | 8.235 | 90.00 | 106.87 | 90.00 | -565.160 eV | 8.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.800 | 12.579 | 7.601 | 90.00 | 111.42 | 90.00 | -107233.371 kJ/mol | 5.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.820 | 12.441 | 8.821 | 90.00 | 115.22 | 90.00 | -568.113 eV | 2.49% | 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.