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) | 10.148 | 9.098 | 15.967 | 90.00 | 103.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.957 | 9.130 | 15.681 | 90.00 | 101.37 | 90.00 | -965.817 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 9.915 | 8.639 | 15.897 | 90.00 | 106.49 | 90.00 | -113900.036 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 10.112 | 9.087 | 15.911 | 90.00 | 103.71 | 90.00 | -963.818 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.840 | 9.502 | 15.593 | 90.00 | 106.92 | 90.00 | -965.670 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.844 | 8.715 | 15.906 | 90.00 | 107.53 | 90.00 | -113900.046 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.054 | 9.310 | 15.764 | 90.00 | 106.27 | 90.00 | -963.739 eV | 0.98% | 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.