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 | P1 (1) | 10.107 | 12.699 | 17.498 | 72.96 | 75.82 | 79.27 | - | - | Download CIF |
| MACE | P1 (1) | 9.748 | 12.746 | 17.644 | 73.50 | 76.54 | 80.85 | -1384.843 eV | 1.05% | Download CIF |
| MACE-OFF | P1 (1) | 9.843 | 12.477 | 17.256 | 72.23 | 75.05 | 78.48 | -170693.123 kJ/mol | 1.17% | Download CIF |
| UMA | P1 (1) | 9.998 | 12.779 | 17.552 | 72.20 | 74.65 | 77.93 | -1379.449 eV | 0.64% | Download CIF |
| GAFF+MACE | P1 (1) | 9.619 | 12.444 | 17.577 | 75.62 | 77.88 | 81.39 | -1385.040 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.707 | 12.442 | 17.326 | 73.57 | 78.06 | 79.85 | -170692.617 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA Best | P1 (1) | 9.945 | 12.682 | 17.539 | 73.02 | 76.25 | 78.29 | -1379.311 eV | 0.47% | 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.