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) | 5.972 | 9.179 | 15.293 | 90.00 | 99.07 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.989 | 9.189 | 15.313 | 90.00 | 98.91 | 90.00 | -546.066 eV | 0.10% | Download CIF |
| MACE-OFF | P21/c (14) | 6.287 | 8.726 | 15.111 | 90.00 | 99.29 | 90.00 | -98153.454 kJ/mol | 1.92% | Download CIF |
| UMA | P21/c (14) | 6.029 | 9.265 | 15.434 | 90.00 | 99.16 | 90.00 | -544.074 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.015 | 9.497 | 14.805 | 90.00 | 96.71 | 90.00 | -546.056 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.954 | 9.425 | 14.504 | 90.00 | 96.26 | 90.00 | -98153.357 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.049 | 9.446 | 15.083 | 90.00 | 98.43 | 90.00 | -543.997 eV | 0.99% | 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.