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/c (15) | 24.587 | 7.073 | 14.171 | 90.00 | 119.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.621 | 7.095 | 13.977 | 90.00 | 117.54 | 90.00 | -1534.428 eV | 0.46% | Download CIF |
| MACE-OFF | C2/c (15) | 24.252 | 7.034 | 13.802 | 90.00 | 119.44 | 90.00 | -177951.919 kJ/mol | 0.77% | Download CIF |
| UMA Best | C2/c (15) | 24.620 | 7.078 | 14.195 | 90.00 | 119.24 | 90.00 | -1530.597 eV | 0.07% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.429 | 6.899 | 14.214 | 90.00 | 118.72 | 90.00 | -1534.171 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.535 | 7.030 | 13.759 | 90.00 | 120.05 | 90.00 | -177951.908 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.737 | 6.991 | 14.378 | 90.00 | 119.43 | 90.00 | -1530.608 eV | 0.55% | 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.