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 | P-1 (2) | 8.428 | 10.986 | 11.920 | 80.81 | 79.89 | 76.01 | - | - | Download CIF |
| MACE | P-1 (2) | 8.053 | 10.598 | 12.321 | 78.97 | 77.99 | 80.03 | -700.995 eV | 2.61% | Download CIF |
| MACE-OFF | P-1 (2) | 8.346 | 10.895 | 11.403 | 81.17 | 79.46 | 76.37 | -72527.025 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 8.433 | 10.996 | 11.928 | 80.79 | 79.87 | 76.01 | -699.107 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.970 | 10.701 | 12.237 | 79.34 | 76.68 | 79.34 | -700.832 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.301 | 11.026 | 11.777 | 78.91 | 78.34 | 75.33 | -72526.940 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.412 | 11.157 | 11.956 | 79.04 | 78.46 | 75.19 | -699.034 eV | 0.71% | 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.