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) | 5.668 | 5.381 | 12.135 | 90.00 | 115.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.604 | 5.481 | 12.781 | 90.00 | 113.03 | 90.00 | -216.893 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 5.795 | 5.672 | 10.919 | 90.00 | 117.30 | 90.00 | -34924.247 kJ/mol | 3.09% | Download CIF |
| UMA Best | P21/c (14) | 5.647 | 5.405 | 12.155 | 90.00 | 115.48 | 90.00 | -215.843 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.563 | 5.379 | 12.799 | 90.00 | 113.52 | 90.00 | -216.874 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.778 | 5.690 | 10.893 | 90.00 | 117.02 | 90.00 | -34924.246 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.414 | 5.614 | 11.861 | 90.00 | 111.75 | 90.00 | -215.849 eV | 2.21% | 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.