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) | 4.874 | 17.833 | 13.954 | 90.00 | 108.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.964 | 17.540 | 13.608 | 90.00 | 109.62 | 90.00 | -777.361 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 4.852 | 17.781 | 13.847 | 90.00 | 109.34 | 90.00 | -99336.575 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 4.880 | 17.857 | 13.971 | 90.00 | 108.10 | 90.00 | -774.745 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.252 | 17.480 | 12.925 | 90.00 | 109.98 | 90.00 | -777.329 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.985 | 17.659 | 13.452 | 90.00 | 109.67 | 90.00 | -99336.497 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.267 | 17.775 | 13.208 | 90.00 | 108.65 | 90.00 | -774.580 eV | 2.34% | 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.