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) | 5.085 | 7.394 | 12.178 | 81.49 | 88.48 | 83.02 | - | - | Download CIF |
| MACE | P1 (1) | 5.010 | 7.255 | 12.084 | 82.20 | 88.26 | 82.26 | -344.311 eV | 0.85% | Download CIF |
| MACE-OFF | P1 (1) | 4.918 | 7.094 | 12.365 | 81.94 | 89.02 | 83.93 | -44173.889 kJ/mol | 1.65% | Download CIF |
| UMA Best | P1 (1) | 5.126 | 7.460 | 12.265 | 81.51 | 88.50 | 82.87 | -342.943 eV | 0.42% | Download CIF |
| GAFF+MACE | P1 (1) | 4.973 | 7.194 | 12.127 | 83.03 | 88.53 | 82.27 | -344.296 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.930 | 7.163 | 12.306 | 81.73 | 88.25 | 83.47 | -44173.838 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P1 (1) | 5.130 | 7.476 | 12.317 | 82.00 | 89.03 | 82.47 | -342.921 eV | 0.67% | 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.