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 (5) | 14.344 | 6.298 | 10.437 | 90.00 | 118.73 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 16.668 | 6.198 | 10.866 | 90.00 | 128.08 | 90.00 | -519.494 eV | 4.52% | Download CIF |
| MACE-OFF | C2 (5) | 14.301 | 6.488 | 9.914 | 90.00 | 114.66 | 90.00 | -97160.389 kJ/mol | 1.76% | Download CIF |
| UMA Best | C2 (5) | 14.686 | 6.475 | 10.688 | 90.00 | 118.74 | 90.00 | -524.802 eV | 1.27% | Download CIF |
| GAFF+MACE | P21 (4) | 8.421 | 8.960 | 12.460 | 90.00 | 104.43 | 90.00 | -517.839 eV | 18.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.557 | 9.003 | 12.239 | 90.00 | 102.59 | 90.00 | -97159.607 kJ/mol | 18.25% | Download CIF |
| GAFF+UMA | P21 (4) | 8.609 | 9.434 | 12.153 | 90.00 | 101.97 | 90.00 | -524.263 eV | 19.25% | 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.