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) | 4.987 | 9.998 | 20.567 | 101.81 | 94.21 | 94.95 | - | - | Download CIF |
| MACE | P-1 (2) | 5.105 | 9.722 | 19.720 | 100.98 | 96.71 | 93.13 | -649.363 eV | 2.02% | Download CIF |
| MACE-OFF | P-1 (2) | 4.973 | 9.980 | 19.644 | 104.36 | 91.93 | 95.21 | -92412.758 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 4.994 | 10.010 | 20.593 | 101.86 | 94.11 | 95.00 | -646.661 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.166 | 9.856 | 19.463 | 101.43 | 95.30 | 93.90 | -648.879 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.916 | 9.719 | 19.872 | 97.01 | 92.83 | 96.09 | -92412.758 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.943 | 9.947 | 20.768 | 99.74 | 93.13 | 95.27 | -646.573 eV | 0.72% | 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.