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) | 10.123 | 12.720 | 17.530 | 73.00 | 75.80 | 79.32 | - | - | Download CIF |
| MACE | P1 (1) | 9.757 | 12.928 | 17.479 | 73.11 | 75.83 | 81.53 | -1384.663 eV | 1.14% | Download CIF |
| MACE-OFF | P1 (1) | 9.795 | 12.462 | 17.306 | 72.18 | 75.15 | 78.04 | -170693.023 kJ/mol | 1.35% | Download CIF |
| UMA Best | P1 (1) | 9.870 | 12.749 | 17.557 | 72.98 | 75.69 | 78.17 | -1379.471 eV | 0.60% | Download CIF |
| GAFF+MACE | P1 (1) | 9.661 | 12.438 | 17.561 | 74.27 | 76.27 | 82.42 | -1383.907 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.623 | 12.294 | 17.328 | 73.84 | 75.94 | 81.36 | -170692.656 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P1 (1) | 9.729 | 12.602 | 17.697 | 74.22 | 76.33 | 80.50 | -1379.312 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.