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) | 13.643 | 9.347 | 16.011 | 90.00 | 96.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.728 | 9.118 | 15.448 | 90.00 | 94.16 | 90.00 | -1381.621 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 13.489 | 9.214 | 15.569 | 90.00 | 95.54 | 90.00 | -153379.425 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 13.649 | 9.350 | 16.015 | 90.00 | 96.63 | 90.00 | -1373.696 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.961 | 9.040 | 15.300 | 90.00 | 93.80 | 90.00 | -1381.620 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.693 | 9.035 | 15.696 | 90.00 | 98.59 | 90.00 | -153379.176 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.832 | 9.144 | 16.126 | 90.00 | 97.80 | 90.00 | -1373.418 eV | 0.82% | 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.