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 | C2/c (15) | 32.716 | 12.165 | 11.016 | 90.00 | 109.25 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.951 | 12.104 | 10.697 | 90.00 | 108.09 | 90.00 | -2726.269 eV | 1.06% | Download CIF |
| MACE-OFF | C2/c (15) | 32.131 | 11.807 | 10.737 | 90.00 | 109.10 | 90.00 | -332138.847 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2/c (15) | 32.726 | 12.166 | 11.019 | 90.00 | 109.26 | 90.00 | -2707.066 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.947 | 12.128 | 10.689 | 90.00 | 107.89 | 90.00 | -2726.273 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.586 | 11.644 | 10.674 | 90.00 | 107.78 | 90.00 | -332138.541 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | C2/c (15) | 33.264 | 11.910 | 10.955 | 90.00 | 107.45 | 90.00 | -2706.541 eV | 0.89% | 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.