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) | 7.676 | 12.361 | 18.738 | 107.19 | 90.33 | 91.24 | - | - | Download CIF |
| MACE | P-1 (2) | 8.157 | 12.014 | 18.111 | 106.80 | 90.14 | 94.63 | -1174.183 eV | 2.44% | Download CIF |
| MACE-OFF | P-1 (2) | 7.446 | 12.189 | 18.717 | 107.09 | 90.54 | 91.70 | -123118.406 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 7.680 | 12.368 | 18.752 | 107.19 | 90.33 | 91.25 | -1167.510 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.180 | 11.955 | 18.082 | 73.68 | 89.91 | 85.39 | -1174.192 eV | 5.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.505 | 12.007 | 18.572 | 105.61 | 90.58 | 91.66 | -123118.459 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.860 | 12.099 | 18.665 | 105.46 | 90.26 | 90.42 | -1167.338 eV | 1.06% | 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.