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) | 7.888 | 13.511 | 8.112 | 90.00 | 99.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.969 | 13.316 | 7.998 | 90.00 | 96.99 | 90.00 | -590.605 eV | 0.85% | Download CIF |
| MACE-OFF | P21 (4) | 7.778 | 13.196 | 8.076 | 90.00 | 99.21 | 90.00 | -60403.462 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 7.892 | 13.518 | 8.118 | 90.00 | 99.24 | 90.00 | -589.041 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.938 | 13.097 | 8.150 | 90.00 | 96.64 | 90.00 | -590.578 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.719 | 12.976 | 8.277 | 90.00 | 99.17 | 90.00 | -60403.452 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21 (4) | 7.761 | 13.302 | 8.360 | 90.00 | 99.67 | 90.00 | -589.022 eV | 1.08% | 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.