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) | 8.688 | 28.870 | 6.463 | 90.00 | 90.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.708 | 28.418 | 6.143 | 90.00 | 91.64 | 90.00 | -1072.059 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 8.507 | 28.152 | 6.315 | 90.00 | 91.25 | 90.00 | -126769.663 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 8.674 | 28.816 | 6.453 | 90.00 | 90.90 | 90.00 | -1068.069 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.715 | 28.472 | 6.105 | 90.00 | 91.21 | 90.00 | -1072.059 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.527 | 28.139 | 6.262 | 90.00 | 90.67 | 90.00 | -126769.676 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.678 | 28.496 | 6.318 | 90.00 | 90.15 | 90.00 | -1068.029 eV | 0.67% | 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.