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) | 7.493 | 8.217 | 10.332 | 90.46 | 105.24 | 110.59 | - | - | Download CIF |
| MACE | P-1 (2) | 6.817 | 8.200 | 10.111 | 95.05 | 100.72 | 106.08 | -386.723 eV | 3.16% | Download CIF |
| MACE-OFF | P-1 (2) | 7.369 | 8.042 | 10.181 | 89.44 | 74.19 | 69.37 | -46497.945 kJ/mol | 7.66% | Download CIF |
| UMA Best | P-1 (2) | 7.460 | 8.172 | 10.312 | 90.53 | 105.31 | 110.71 | -385.462 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.778 | 8.269 | 9.948 | 95.11 | 99.71 | 104.36 | -386.741 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.214 | 8.104 | 10.203 | 89.49 | 74.55 | 69.73 | -46497.919 kJ/mol | 7.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.334 | 8.207 | 10.350 | 89.49 | 74.05 | 69.92 | -385.400 eV | 7.15% | 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.