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) | 9.695 | 7.276 | 22.894 | 90.00 | 106.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.571 | 7.183 | 22.699 | 90.00 | 105.98 | 90.00 | -1011.413 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 9.459 | 7.019 | 22.939 | 90.00 | 107.30 | 90.00 | -122248.003 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 9.698 | 7.277 | 22.899 | 90.00 | 106.07 | 90.00 | -1008.712 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.911 | 7.017 | 21.339 | 90.00 | 94.42 | 90.00 | -1010.881 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.143 | 6.518 | 23.609 | 90.00 | 101.41 | 90.00 | -122246.510 kJ/mol | 3.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.417 | 6.904 | 24.051 | 90.00 | 102.47 | 90.00 | -1006.906 eV | 3.27% | 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.