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 | C2/c (15) | 21.115 | 10.277 | 10.648 | 90.00 | 118.03 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.127 | 10.755 | 10.068 | 90.00 | 115.26 | 90.00 | -1378.110 eV | 2.72% | Download CIF |
| MACE-OFF | C2/c (15) | 21.318 | 9.729 | 10.212 | 90.00 | 117.64 | 90.00 | -137835.647 kJ/mol | 1.77% | Download CIF |
| UMA Best | C2/c (15) | 21.095 | 10.252 | 10.622 | 90.00 | 118.06 | 90.00 | -1370.882 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.403 | 10.446 | 11.498 | 117.02 | 113.12 | 90.00 | -688.922 eV | 13.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.673 | 10.404 | 11.714 | 115.76 | 114.39 | 90.00 | -68917.804 kJ/mol | 13.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.846 | 10.922 | 11.876 | 117.10 | 114.49 | 90.00 | -685.412 eV | 14.70% | 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.