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 | P-1 (2) | 6.177 | 7.308 | 14.733 | 94.03 | 96.75 | 93.74 | - | - | Download CIF |
| MACE | P-1 (2) | 5.906 | 7.078 | 14.602 | 95.34 | 98.34 | 94.51 | -395.017 eV | 1.74% | Download CIF |
| MACE-OFF | P-1 (2) | 5.976 | 7.008 | 14.823 | 97.33 | 97.09 | 92.75 | -58723.024 kJ/mol | 1.76% | Download CIF |
| UMA Best | P-1 (2) | 6.177 | 7.312 | 14.757 | 94.06 | 96.77 | 93.75 | -393.546 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.121 | 6.919 | 14.429 | 98.23 | 98.05 | 98.13 | -395.037 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.102 | 6.940 | 14.708 | 99.59 | 96.25 | 95.08 | -58722.997 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.150 | 7.276 | 14.737 | 93.98 | 96.50 | 93.88 | -393.533 eV | 0.19% | 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.