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) | 7.677 | 19.705 | 8.487 | 90.00 | 96.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.736 | 19.801 | 7.664 | 90.00 | 98.87 | 90.00 | -827.832 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 7.655 | 19.271 | 8.325 | 90.00 | 95.60 | 90.00 | -105328.089 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 7.633 | 19.427 | 8.497 | 90.00 | 95.97 | 90.00 | -823.586 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.735 | 19.806 | 7.671 | 90.00 | 99.00 | 90.00 | -827.822 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.815 | 19.537 | 8.090 | 90.00 | 95.46 | 90.00 | -105328.000 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.810 | 19.890 | 8.228 | 90.00 | 95.13 | 90.00 | -823.437 eV | 1.04% | 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.