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) | 17.300 | 7.869 | 16.258 | 90.00 | 117.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.906 | 8.013 | 15.997 | 90.00 | 117.73 | 90.00 | -1309.090 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 16.829 | 7.744 | 16.143 | 90.00 | 116.89 | 90.00 | -141196.997 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 17.302 | 7.871 | 16.262 | 90.00 | 117.19 | 90.00 | -1302.888 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.873 | 8.017 | 15.966 | 90.00 | 117.30 | 90.00 | -1309.041 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.810 | 7.764 | 16.070 | 90.00 | 116.64 | 90.00 | -141196.967 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.884 | 7.930 | 16.161 | 90.00 | 116.20 | 90.00 | -1302.780 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.