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) | 4.897 | 6.939 | 17.450 | 90.00 | 93.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.059 | 6.885 | 17.343 | 90.00 | 95.60 | 90.00 | -388.237 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 5.005 | 6.637 | 17.175 | 90.00 | 92.81 | 90.00 | -75150.241 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 4.950 | 6.946 | 17.566 | 90.00 | 93.36 | 90.00 | -387.402 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.298 | 8.491 | 13.920 | 90.00 | 99.87 | 90.00 | -388.099 eV | 9.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.900 | 8.201 | 15.190 | 90.00 | 107.34 | 90.00 | -75150.266 kJ/mol | 6.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.636 | 7.790 | 16.802 | 90.00 | 96.43 | 90.00 | -387.204 eV | 3.80% | 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.