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) | 4.702 | 13.519 | 25.542 | 90.00 | 99.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.062 | 13.146 | 23.675 | 90.00 | 101.77 | 90.00 | -1068.377 eV | 3.21% | Download CIF |
| MACE-OFF | P21/c (14) | 4.771 | 13.314 | 24.415 | 90.00 | 101.05 | 90.00 | -151990.259 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 4.704 | 13.523 | 25.555 | 90.00 | 99.07 | 90.00 | -1066.918 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.743 | 14.133 | 29.717 | 90.00 | 93.45 | 90.00 | -1067.820 eV | 7.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.660 | 15.339 | 28.821 | 90.00 | 94.05 | 90.00 | -151989.516 kJ/mol | 8.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.917 | 15.139 | 28.532 | 90.00 | 93.07 | 90.00 | -1066.143 eV | 7.28% | 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.