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) | 7.608 | 9.881 | 12.824 | 108.18 | 102.42 | 96.65 | - | - | Download CIF |
| MACE | P-1 (2) | 7.619 | 9.795 | 12.279 | 109.41 | 104.18 | 95.51 | -570.219 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.557 | 9.785 | 12.588 | 108.96 | 103.41 | 96.09 | -64433.120 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 7.609 | 9.889 | 12.830 | 108.20 | 102.41 | 96.62 | -567.829 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.761 | 9.644 | 12.377 | 111.13 | 105.46 | 93.42 | -570.229 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.573 | 9.532 | 12.979 | 111.22 | 103.48 | 94.52 | -64433.138 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.660 | 9.509 | 13.234 | 69.50 | 73.30 | 87.21 | -567.801 eV | 8.43% | 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.