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) | 14.643 | 7.567 | 16.198 | 90.00 | 100.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.707 | 7.222 | 15.913 | 90.00 | 99.71 | 90.00 | -1265.133 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 14.567 | 7.303 | 15.792 | 90.00 | 99.99 | 90.00 | -124821.384 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 14.648 | 7.567 | 16.203 | 90.00 | 100.83 | 90.00 | -1259.320 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.515 | 7.474 | 15.553 | 90.00 | 98.03 | 90.00 | -1265.487 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.411 | 7.624 | 15.295 | 90.00 | 96.25 | 90.00 | -124820.956 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.675 | 7.857 | 15.656 | 90.00 | 96.72 | 90.00 | -1258.724 eV | 1.61% | 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.