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) | 10.671 | 12.840 | 15.162 | 90.00 | 126.48 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.671 | 12.840 | 15.162 | 90.00 | 126.48 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.012 | 13.080 | 14.575 | 90.00 | 124.41 | 90.00 | -188391.592 kJ/mol | 2.18% | Download CIF |
| UMA | P21/c (14) | 10.415 | 13.220 | 15.029 | 90.00 | 125.11 | 90.00 | -1018.794 eV | 1.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.671 | 12.840 | 15.162 | 90.00 | 126.48 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.098 | 12.888 | 14.605 | 90.00 | 124.27 | 90.00 | -188391.538 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.473 | 13.031 | 15.202 | 90.00 | 125.37 | 90.00 | -1018.712 eV | 0.70% | 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.