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) | 10.786 | 8.869 | 7.070 | 90.00 | 93.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.888 | 8.755 | 7.200 | 90.00 | 93.06 | 90.00 | -456.993 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 10.373 | 8.867 | 7.018 | 90.00 | 96.02 | 90.00 | -63673.465 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 10.804 | 8.900 | 7.114 | 90.00 | 93.29 | 90.00 | -455.015 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.858 | 8.723 | 7.363 | 90.00 | 93.28 | 90.00 | -456.953 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.493 | 8.834 | 6.997 | 90.00 | 94.09 | 90.00 | -63673.477 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.747 | 8.887 | 7.152 | 90.00 | 92.55 | 90.00 | -455.002 eV | 0.36% | 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.