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) | 4.877 | 13.448 | 9.666 | 90.00 | 99.58 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 4.877 | 13.448 | 9.666 | 90.00 | 99.58 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 4.841 | 12.499 | 9.542 | 90.00 | 100.58 | 90.00 | -53610.583 kJ/mol | 1.60% | Download CIF |
| UMA | P21/c (14) | 4.816 | 13.289 | 9.537 | 90.00 | 100.11 | 90.00 | -424.362 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.877 | 13.448 | 9.666 | 90.00 | 99.58 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.710 | 13.330 | 9.579 | 90.00 | 100.46 | 90.00 | -53610.424 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.812 | 13.464 | 9.541 | 90.00 | 100.18 | 90.00 | -424.269 eV | 0.51% | 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.