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) | 9.935 | 8.595 | 7.710 | 90.00 | 93.92 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.935 | 8.595 | 7.710 | 90.00 | 93.92 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.789 | 8.469 | 7.502 | 90.00 | 92.13 | 90.00 | -64559.881 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 10.155 | 8.864 | 7.844 | 90.00 | 94.82 | 90.00 | -452.218 eV | 1.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.920 | 8.528 | 7.351 | 90.00 | 100.13 | 90.00 | -454.360 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.933 | 8.474 | 7.353 | 90.00 | 92.34 | 90.00 | -64559.879 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.534 | 8.800 | 7.557 | 90.00 | 95.77 | 90.00 | -452.194 eV | 1.90% | 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.