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) | 9.934 | 13.502 | 10.211 | 90.00 | 102.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.595 | 13.906 | 9.879 | 90.00 | 101.82 | 90.00 | -897.503 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 9.665 | 13.259 | 10.032 | 90.00 | 101.08 | 90.00 | -101170.079 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 9.937 | 13.509 | 10.218 | 90.00 | 102.04 | 90.00 | -894.998 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.566 | 13.923 | 9.934 | 90.00 | 102.12 | 90.00 | -897.319 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.581 | 13.361 | 10.020 | 90.00 | 101.53 | 90.00 | -101169.953 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.770 | 13.702 | 10.191 | 90.00 | 102.22 | 90.00 | -894.873 eV | 0.57% | 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.