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 | P212121 (19) | 6.513 | 7.157 | 29.370 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.431 | 7.021 | 29.226 | 90.00 | 90.00 | 90.00 | -903.132 eV | 0.61% | Download CIF |
| MACE-OFF | P212121 (19) | 6.386 | 7.020 | 28.836 | 90.00 | 90.00 | 90.00 | -115960.720 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 6.513 | 7.160 | 29.385 | 90.00 | 90.00 | 90.00 | -900.283 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.425 | 6.724 | 30.118 | 90.00 | 90.00 | 90.00 | -903.185 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.288 | 6.784 | 30.451 | 90.00 | 90.00 | 90.00 | -115960.437 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.498 | 6.920 | 30.787 | 90.00 | 90.00 | 90.00 | -900.175 eV | 1.39% | 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.