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) | 9.974 | 17.053 | 15.319 | 90.00 | 102.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.851 | 17.121 | 15.121 | 90.00 | 102.46 | 90.00 | -1674.847 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 9.627 | 16.574 | 15.104 | 90.00 | 103.88 | 90.00 | -181408.127 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 9.933 | 17.113 | 15.303 | 90.00 | 102.39 | 90.00 | -1670.266 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.063 | 16.991 | 15.008 | 90.00 | 100.75 | 90.00 | -1675.049 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.914 | 16.772 | 15.038 | 90.00 | 100.88 | 90.00 | -181407.726 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.021 | 16.974 | 15.106 | 90.00 | 100.46 | 90.00 | -1670.270 eV | 0.53% | 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.