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 | Pbcn (60) | 8.991 | 6.339 | 23.431 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 9.100 | 5.991 | 23.647 | 90.00 | 90.00 | 90.00 | -882.775 eV | 1.27% | Download CIF |
| MACE-OFF Best | Pbcn (60) | 8.880 | 6.275 | 23.394 | 90.00 | 90.00 | 90.00 | -170567.974 kJ/mol | 0.40% | Download CIF |
| UMA | Pbcn (60) | 9.237 | 6.503 | 23.444 | 90.00 | 90.00 | 90.00 | -875.537 eV | 0.89% | Download CIF |
| GAFF+MACE | P21/c (14) | 23.594 | 9.045 | 6.034 | 90.00 | 92.52 | 90.00 | -882.690 eV | 46.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.342 | 8.774 | 6.443 | 90.00 | 94.47 | 90.00 | -170567.525 kJ/mol | 45.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 23.840 | 8.999 | 6.678 | 90.00 | 95.32 | 90.00 | -874.847 eV | 46.93% | 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.