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) | 9.655 | 6.053 | 35.797 | 90.00 | 92.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.545 | 5.998 | 35.021 | 90.00 | 92.01 | 90.00 | -1409.920 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 9.497 | 5.687 | 35.359 | 90.00 | 92.89 | 90.00 | -153087.893 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 9.625 | 5.988 | 35.969 | 90.00 | 92.35 | 90.00 | -1404.398 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.425 | 6.016 | 34.703 | 90.00 | 91.88 | 90.00 | -1409.605 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.166 | 5.926 | 35.552 | 90.00 | 90.36 | 90.00 | -153087.399 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.593 | 5.890 | 36.812 | 90.00 | 92.52 | 90.00 | -1404.016 eV | 1.05% | 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.