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) | 13.470 | 8.420 | 16.780 | 90.00 | 121.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.019 | 8.529 | 15.616 | 90.00 | 117.61 | 90.00 | -1077.215 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 12.835 | 7.155 | 15.881 | 90.00 | 120.07 | 90.00 | -122938.983 kJ/mol | 4.27% | Download CIF |
| UMA | P21/c (14) | 13.419 | 8.237 | 16.619 | 90.00 | 121.13 | 90.00 | -1072.247 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.127 | 8.349 | 15.893 | 90.00 | 118.23 | 90.00 | -1077.219 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.183 | 8.045 | 16.126 | 90.00 | 118.77 | 90.00 | -124203.468 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.411 | 8.260 | 16.609 | 90.00 | 120.81 | 90.00 | -1071.984 eV | 0.58% | 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.