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) | 18.265 | 10.935 | 7.857 | 90.00 | 101.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.901 | 10.989 | 7.563 | 90.00 | 97.40 | 90.00 | -1045.845 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 18.106 | 10.673 | 7.834 | 90.00 | 102.08 | 90.00 | -114144.107 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 18.292 | 10.865 | 7.835 | 90.00 | 101.48 | 90.00 | -1042.311 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.900 | 10.995 | 7.560 | 90.00 | 97.45 | 90.00 | -1045.842 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.871 | 10.731 | 7.813 | 90.00 | 102.05 | 90.00 | -114144.145 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.175 | 10.998 | 7.756 | 90.00 | 102.07 | 90.00 | -1042.195 eV | 0.44% | 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.