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) | 12.838 | 14.321 | 8.205 | 90.00 | 107.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.997 | 13.501 | 7.781 | 90.00 | 107.16 | 90.00 | -944.573 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 12.370 | 14.107 | 7.835 | 90.00 | 106.77 | 90.00 | -99793.930 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 12.804 | 14.255 | 8.176 | 90.00 | 107.79 | 90.00 | -939.706 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.465 | 14.153 | 7.972 | 90.00 | 106.42 | 90.00 | -943.637 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.861 | 14.154 | 8.267 | 90.00 | 109.50 | 90.00 | -99793.645 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.636 | 14.261 | 8.126 | 90.00 | 107.27 | 90.00 | -939.574 eV | 0.54% | 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.