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) | 8.127 | 18.486 | 9.097 | 90.00 | 96.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.226 | 17.769 | 9.021 | 90.00 | 95.17 | 90.00 | -898.493 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 7.842 | 18.238 | 8.838 | 90.00 | 96.05 | 90.00 | -125372.007 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 8.128 | 18.497 | 9.099 | 90.00 | 96.23 | 90.00 | -889.201 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.335 | 17.799 | 8.873 | 90.00 | 94.97 | 90.00 | -898.493 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.237 | 17.906 | 9.572 | 90.00 | 96.84 | 90.00 | -125372.131 kJ/mol | 3.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.893 | 18.109 | 9.357 | 90.00 | 96.69 | 90.00 | -889.171 eV | 1.34% | 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.