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) | 7.638 | 39.002 | 7.019 | 90.00 | 98.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.327 | 38.795 | 7.336 | 90.00 | 96.63 | 90.00 | -1393.011 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 7.472 | 38.111 | 7.045 | 90.00 | 97.07 | 90.00 | -180147.511 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 7.606 | 38.891 | 6.961 | 90.00 | 98.04 | 90.00 | -1388.896 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.351 | 38.434 | 7.385 | 90.00 | 97.09 | 90.00 | -1392.981 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.411 | 37.949 | 7.165 | 90.00 | 97.60 | 90.00 | -180147.481 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.595 | 38.458 | 7.244 | 90.00 | 103.15 | 90.00 | -1388.278 eV | 1.30% | 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.