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 (5) | 19.279 | 6.052 | 17.189 | 90.00 | 99.20 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 19.171 | 5.948 | 16.500 | 90.00 | 99.18 | 90.00 | -1327.742 eV | 1.05% | Download CIF |
| MACE-OFF | C2 (5) | 18.980 | 5.942 | 16.820 | 90.00 | 99.44 | 90.00 | -134881.209 kJ/mol | 0.94% | Download CIF |
| UMA Best | C2 (5) | 19.282 | 6.053 | 17.194 | 90.00 | 99.20 | 90.00 | -1321.701 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 19.425 | 5.795 | 16.936 | 90.00 | 99.61 | 90.00 | -1327.473 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 19.182 | 5.759 | 17.338 | 90.00 | 99.55 | 90.00 | -134880.962 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | C2 (5) | 19.363 | 5.828 | 17.464 | 90.00 | 99.11 | 90.00 | -1321.508 eV | 0.96% | 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.