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) | 11.592 | 11.751 | 12.378 | 72.97 | 66.04 | 65.76 | - | - | Download CIF |
| MACE | P-1 (2) | 11.473 | 11.787 | 12.351 | 72.17 | 66.94 | 64.17 | -913.765 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 11.394 | 11.687 | 12.233 | 73.44 | 66.93 | 66.53 | -124065.540 kJ/mol | 0.77% | Download CIF |
| UMA Best | P-1 (2) | 11.613 | 11.771 | 12.398 | 72.97 | 66.02 | 65.79 | -908.812 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.414 | 12.008 | 12.307 | 72.14 | 67.26 | 63.52 | -913.759 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.183 | 11.853 | 12.227 | 73.44 | 68.06 | 66.32 | -124065.514 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.318 | 12.049 | 12.343 | 73.18 | 67.93 | 65.83 | -908.780 eV | 1.07% | 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.