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) | 9.847 | 23.816 | 12.425 | 90.00 | 126.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.658 | 23.517 | 12.123 | 90.00 | 126.62 | 90.00 | -1509.906 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 9.590 | 23.502 | 12.099 | 90.00 | 127.25 | 90.00 | -156618.742 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 9.807 | 23.775 | 12.372 | 90.00 | 127.05 | 90.00 | -1506.700 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.679 | 23.881 | 12.081 | 90.00 | 127.41 | 90.00 | -1509.771 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.558 | 23.939 | 12.157 | 90.00 | 127.49 | 90.00 | -156618.591 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.694 | 23.930 | 12.354 | 90.00 | 126.69 | 90.00 | -1506.498 eV | 0.47% | 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.