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) | 8.691 | 11.506 | 13.700 | 90.00 | 94.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.712 | 12.646 | 12.805 | 90.00 | 91.15 | 90.00 | -877.382 eV | 4.96% | Download CIF |
| MACE-OFF | P21/c (14) | 7.969 | 10.205 | 12.864 | 90.00 | 94.45 | 90.00 | -92710.232 kJ/mol | 4.33% | Download CIF |
| UMA Best | P21/c (14) | 8.665 | 11.446 | 13.526 | 90.00 | 95.79 | 90.00 | -872.512 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.699 | 12.658 | 12.817 | 90.00 | 91.18 | 90.00 | -877.384 eV | 4.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.450 | 11.214 | 13.238 | 90.00 | 96.50 | 90.00 | -93781.132 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.599 | 11.447 | 13.540 | 90.00 | 95.35 | 90.00 | -872.480 eV | 0.50% | 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.