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) | 8.250 | 11.554 | 11.813 | 63.57 | 82.11 | 82.77 | - | - | Download CIF |
| MACE | P-1 (2) | 7.933 | 11.151 | 11.561 | 67.91 | 86.89 | 83.35 | -660.571 eV | 2.47% | Download CIF |
| MACE-OFF | P-1 (2) | 8.182 | 11.334 | 11.362 | 63.56 | 83.13 | 82.49 | -84778.853 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 8.187 | 11.520 | 11.787 | 63.54 | 82.05 | 82.91 | -656.710 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.934 | 11.157 | 11.553 | 67.86 | 86.91 | 83.36 | -660.570 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.254 | 10.789 | 11.780 | 117.20 | 90.36 | 97.13 | -84778.810 kJ/mol | 8.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.211 | 11.194 | 12.104 | 62.98 | 81.50 | 82.71 | -656.693 eV | 1.12% | 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.