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 | P21/c (14) | 10.375 | 15.862 | 10.740 | 90.00 | 99.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.609 | 15.215 | 10.394 | 90.00 | 101.23 | 90.00 | -1217.218 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 10.166 | 15.739 | 10.460 | 90.00 | 97.90 | 90.00 | -148911.296 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 10.379 | 15.868 | 10.741 | 90.00 | 99.83 | 90.00 | -1212.910 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.595 | 15.188 | 10.421 | 90.00 | 100.86 | 90.00 | -1217.198 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.110 | 15.760 | 10.441 | 90.00 | 96.90 | 90.00 | -148911.300 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.298 | 15.889 | 10.732 | 90.00 | 98.04 | 90.00 | -1212.832 eV | 0.33% | 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.