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) | 17.005 | 13.991 | 6.780 | 90.00 | 93.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.421 | 13.400 | 6.970 | 90.00 | 93.24 | 90.00 | -1030.703 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 16.651 | 13.537 | 6.631 | 90.00 | 93.74 | 90.00 | -110532.981 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 16.951 | 13.939 | 6.785 | 90.00 | 93.32 | 90.00 | -1026.427 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.324 | 13.430 | 6.996 | 90.00 | 95.00 | 90.00 | -1030.739 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.465 | 13.579 | 6.653 | 90.00 | 95.05 | 90.00 | -110533.011 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.885 | 13.932 | 6.814 | 90.00 | 95.12 | 90.00 | -1026.397 eV | 0.43% | 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.