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) | 8.057 | 17.063 | 13.709 | 90.00 | 121.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.103 | 17.670 | 12.750 | 90.00 | 120.36 | 90.00 | -1071.695 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 8.038 | 16.794 | 13.531 | 90.00 | 121.91 | 90.00 | -126769.759 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 8.060 | 17.070 | 13.713 | 90.00 | 121.21 | 90.00 | -1068.053 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.072 | 17.672 | 12.719 | 90.00 | 120.21 | 90.00 | -1071.692 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.023 | 16.464 | 13.739 | 90.00 | 121.60 | 90.00 | -126769.681 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.078 | 16.656 | 13.897 | 90.00 | 120.69 | 90.00 | -1067.944 eV | 0.72% | 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.