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) | 7.917 | 18.780 | 8.252 | 90.00 | 121.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.795 | 18.127 | 7.983 | 90.00 | 120.55 | 90.00 | -668.185 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 7.145 | 16.560 | 8.794 | 90.00 | 123.66 | 90.00 | -76130.411 kJ/mol | 4.90% | Download CIF |
| UMA Best | P21/c (14) | 7.915 | 18.773 | 8.245 | 90.00 | 121.38 | 90.00 | -666.039 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.794 | 17.948 | 7.997 | 90.00 | 120.30 | 90.00 | -668.189 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.669 | 17.657 | 8.361 | 90.00 | 120.74 | 90.00 | -76913.243 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.914 | 18.667 | 8.185 | 90.00 | 120.98 | 90.00 | -665.959 eV | 0.28% | 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.