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 | P1 (1) | 5.107 | 7.459 | 12.221 | 82.23 | 89.01 | 82.52 | - | - | Download CIF |
| MACE | P1 (1) | 5.006 | 7.257 | 12.111 | 82.68 | 88.52 | 82.02 | -344.313 eV | 1.07% | Download CIF |
| MACE-OFF | P1 (1) | 4.915 | 7.083 | 12.401 | 82.24 | 89.32 | 83.92 | -44173.892 kJ/mol | 1.87% | Download CIF |
| UMA Best | P1 (1) | 5.120 | 7.478 | 12.252 | 82.20 | 88.97 | 82.55 | -342.944 eV | 0.13% | Download CIF |
| GAFF+MACE | P1 (1) | 4.977 | 7.208 | 12.135 | 83.23 | 88.74 | 82.14 | -344.292 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.929 | 7.156 | 12.337 | 82.00 | 88.57 | 83.45 | -44173.844 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P1 (1) | 5.127 | 7.485 | 12.339 | 82.44 | 89.37 | 82.36 | -342.916 eV | 0.35% | 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.