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) | 3.815 | 14.397 | 19.033 | 90.00 | 101.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.863 | 14.071 | 19.206 | 90.00 | 96.34 | 90.00 | -696.095 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 3.773 | 14.143 | 18.593 | 90.00 | 100.39 | 90.00 | -92753.917 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 3.830 | 14.431 | 19.082 | 90.00 | 101.49 | 90.00 | -693.525 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.733 | 13.961 | 19.740 | 90.00 | 91.20 | 90.00 | -696.181 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.790 | 14.156 | 18.428 | 90.00 | 99.46 | 90.00 | -92753.909 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.883 | 14.427 | 18.813 | 90.00 | 99.76 | 90.00 | -693.515 eV | 0.68% | 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.