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) | 7.800 | 5.845 | 21.610 | 90.00 | 97.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.681 | 5.707 | 21.573 | 90.00 | 96.52 | 90.00 | -650.022 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 7.679 | 5.737 | 21.423 | 90.00 | 97.34 | 90.00 | -78659.586 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 7.803 | 5.847 | 21.625 | 90.00 | 97.60 | 90.00 | -647.384 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.683 | 5.649 | 21.934 | 90.00 | 98.08 | 90.00 | -650.151 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.651 | 5.670 | 21.503 | 90.00 | 92.90 | 90.00 | -78659.565 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.010 | 5.796 | 21.678 | 90.00 | 91.63 | 90.00 | -647.307 eV | 1.19% | 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.