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) | 7.876 | 11.277 | 20.631 | 90.00 | 95.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.054 | 10.877 | 20.628 | 90.00 | 98.49 | 90.00 | -1277.489 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 7.653 | 11.035 | 20.299 | 90.00 | 92.26 | 90.00 | -139619.977 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.877 | 11.280 | 20.642 | 90.00 | 95.22 | 90.00 | -1270.143 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.027 | 10.891 | 20.635 | 90.00 | 98.36 | 90.00 | -1277.484 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.621 | 10.981 | 20.287 | 90.00 | 92.36 | 90.00 | -139619.977 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.856 | 11.180 | 20.679 | 90.00 | 95.32 | 90.00 | -1270.060 eV | 0.23% | 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.