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) | 7.983 | 17.607 | 12.954 | 90.00 | 114.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.675 | 16.899 | 12.532 | 90.00 | 114.00 | 90.00 | -1070.223 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.923 | 17.002 | 12.780 | 90.00 | 114.55 | 90.00 | -134833.452 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 7.960 | 17.486 | 12.892 | 90.00 | 115.85 | 90.00 | -1064.816 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.682 | 16.930 | 12.474 | 90.00 | 114.15 | 90.00 | -1070.237 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.942 | 17.038 | 12.673 | 90.00 | 115.27 | 90.00 | -134833.458 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.103 | 17.497 | 12.752 | 90.00 | 116.95 | 90.00 | -1064.613 eV | 0.81% | 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.