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) | 20.113 | 10.590 | 7.682 | 90.00 | 94.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.915 | 10.757 | 7.604 | 90.00 | 90.39 | 90.00 | -1096.896 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 20.019 | 10.325 | 7.608 | 90.00 | 95.04 | 90.00 | -116123.179 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 20.247 | 10.603 | 7.762 | 90.00 | 95.08 | 90.00 | -1091.034 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.592 | 10.563 | 8.579 | 90.00 | 96.59 | 90.00 | -1096.342 eV | 3.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.700 | 10.119 | 8.644 | 90.00 | 98.25 | 90.00 | -116122.594 kJ/mol | 4.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.185 | 10.393 | 8.758 | 90.00 | 98.99 | 90.00 | -1090.662 eV | 3.80% | 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.