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) | 5.619 | 13.603 | 17.139 | 90.00 | 104.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.392 | 14.508 | 16.588 | 90.00 | 103.56 | 90.00 | -881.498 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 5.507 | 13.298 | 16.828 | 90.00 | 103.16 | 90.00 | -97800.807 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 5.578 | 13.775 | 17.018 | 90.00 | 103.72 | 90.00 | -877.595 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.380 | 14.575 | 16.573 | 90.00 | 104.00 | 90.00 | -881.501 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.476 | 13.501 | 16.718 | 90.00 | 104.05 | 90.00 | -97800.776 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.551 | 13.917 | 16.993 | 90.00 | 104.92 | 90.00 | -877.531 eV | 0.81% | 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.