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) | 8.654 | 10.298 | 15.048 | 76.41 | 82.29 | 69.78 | - | - | Download CIF |
| MACE | P-1 (2) | 8.411 | 10.410 | 15.082 | 76.49 | 81.97 | 71.20 | -825.812 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 8.562 | 10.094 | 14.748 | 75.83 | 82.31 | 71.23 | -104719.714 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 8.662 | 10.371 | 15.107 | 76.48 | 82.06 | 70.03 | -824.438 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.390 | 10.426 | 15.117 | 76.96 | 82.24 | 71.66 | -825.809 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.440 | 9.992 | 14.698 | 76.26 | 82.53 | 75.19 | -104719.659 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.575 | 10.310 | 15.119 | 77.67 | 82.78 | 72.33 | -824.281 eV | 0.65% | 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.