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) | 10.578 | 11.196 | 12.755 | 90.00 | 107.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.517 | 11.244 | 12.633 | 90.00 | 106.69 | 90.00 | -991.009 eV | 0.43% | Download CIF |
| MACE-OFF | P21/c (14) | 10.555 | 10.808 | 12.392 | 90.00 | 108.60 | 90.00 | -105824.459 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 10.575 | 11.191 | 12.756 | 90.00 | 107.81 | 90.00 | -989.398 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.395 | 11.701 | 12.908 | 90.00 | 106.20 | 90.00 | -989.986 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.345 | 11.086 | 12.570 | 90.00 | 105.84 | 90.00 | -105823.820 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.285 | 11.626 | 12.931 | 90.00 | 104.89 | 90.00 | -988.751 eV | 1.60% | 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.