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 (4) | 7.898 | 6.167 | 10.933 | 90.00 | 97.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.730 | 6.157 | 10.738 | 90.00 | 96.94 | 90.00 | -358.373 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 7.570 | 6.193 | 10.863 | 90.00 | 98.92 | 90.00 | -43354.728 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21 (4) | 7.901 | 6.172 | 10.940 | 90.00 | 97.18 | 90.00 | -356.760 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.594 | 6.296 | 10.599 | 90.00 | 97.62 | 90.00 | -358.345 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.635 | 6.286 | 10.737 | 90.00 | 99.75 | 90.00 | -43354.710 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 7.824 | 6.309 | 10.867 | 90.00 | 99.17 | 90.00 | -356.727 eV | 0.83% | 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.