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) | 7.250 | 8.082 | 19.552 | 90.00 | 90.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.088 | 7.956 | 18.660 | 90.00 | 91.27 | 90.00 | -706.267 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 7.501 | 7.418 | 19.385 | 90.00 | 91.83 | 90.00 | -106843.499 kJ/mol | 2.17% | Download CIF |
| UMA Best | P21/c (14) | 7.252 | 8.084 | 19.564 | 90.00 | 90.91 | 90.00 | -701.906 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.572 | 8.603 | 18.603 | 90.00 | 98.79 | 90.00 | -705.484 eV | 4.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.731 | 8.324 | 19.016 | 90.00 | 98.04 | 90.00 | -106842.702 kJ/mol | 2.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.883 | 8.589 | 19.201 | 90.00 | 97.57 | 90.00 | -701.197 eV | 2.81% | 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.