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) | 10.303 | 10.859 | 10.924 | 64.74 | 88.01 | 78.39 | - | - | Download CIF |
| MACE | P-1 (2) | 10.069 | 10.674 | 10.724 | 64.76 | 78.85 | 87.12 | -710.961 eV | 2.63% | Download CIF |
| MACE-OFF | P-1 (2) | 10.147 | 10.467 | 10.867 | 64.42 | 86.99 | 77.08 | -76173.486 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 10.272 | 10.696 | 10.957 | 64.85 | 87.91 | 78.50 | -708.140 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.971 | 10.539 | 10.660 | 66.36 | 80.01 | 87.12 | -710.974 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.105 | 10.548 | 10.601 | 69.70 | 87.00 | 73.03 | -76173.486 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.205 | 10.749 | 10.795 | 68.07 | 87.27 | 74.83 | -708.029 eV | 1.23% | 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.