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) | 11.757 | 18.163 | 7.296 | 90.00 | 98.26 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.757 | 18.163 | 7.296 | 90.00 | 98.26 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.697 | 17.127 | 7.034 | 90.00 | 98.15 | 90.00 | -109991.059 kJ/mol | 1.64% | Download CIF |
| UMA | P21/c (14) | 11.765 | 18.161 | 7.306 | 90.00 | 98.35 | 90.00 | -1004.594 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.757 | 18.163 | 7.296 | 90.00 | 98.26 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.378 | 16.844 | 7.397 | 90.00 | 94.18 | 90.00 | -109990.701 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.572 | 17.303 | 7.507 | 90.00 | 93.22 | 90.00 | -1004.372 eV | 2.00% | 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.