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) | 7.109 | 12.038 | 13.407 | 111.51 | 90.55 | 96.73 | - | - | Download CIF |
| MACE | P-1 (2) | 7.091 | 11.698 | 13.304 | 111.56 | 91.29 | 96.50 | -729.205 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 6.942 | 11.759 | 13.072 | 111.19 | 91.47 | 96.56 | -84308.900 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 7.110 | 12.039 | 13.410 | 111.52 | 90.55 | 96.73 | -725.271 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.116 | 11.575 | 13.335 | 113.22 | 93.31 | 96.33 | -729.263 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.973 | 11.533 | 13.200 | 112.80 | 93.94 | 94.95 | -84308.799 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.149 | 11.745 | 13.454 | 113.34 | 93.79 | 95.13 | -725.130 eV | 1.17% | 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.