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 | P21/c (14) | 6.837 | 4.963 | 22.565 | 90.00 | 93.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.718 | 4.981 | 22.579 | 90.00 | 93.36 | 90.00 | -521.646 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 6.778 | 4.947 | 22.090 | 90.00 | 93.97 | 90.00 | -84503.669 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 6.845 | 4.973 | 22.591 | 90.00 | 93.87 | 90.00 | -518.547 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.562 | 3.507 | 28.451 | 90.00 | 101.11 | 90.00 | -521.096 eV | 11.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.243 | 3.736 | 27.468 | 90.00 | 99.83 | 90.00 | -84503.310 kJ/mol | 9.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.560 | 3.731 | 29.628 | 90.00 | 103.62 | 90.00 | -518.034 eV | 12.02% | 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.