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) | 10.079 | 5.016 | 36.933 | 90.00 | 98.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.914 | 5.031 | 36.376 | 90.00 | 100.30 | 90.00 | -1322.968 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 9.695 | 5.047 | 36.337 | 90.00 | 99.02 | 90.00 | -121488.996 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 10.081 | 5.017 | 36.944 | 90.00 | 98.18 | 90.00 | -1320.572 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.935 | 4.954 | 37.056 | 90.00 | 100.45 | 90.00 | -1322.830 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.816 | 4.960 | 37.151 | 90.00 | 99.68 | 90.00 | -121488.863 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.080 | 4.960 | 37.368 | 90.00 | 99.07 | 90.00 | -1320.454 eV | 0.47% | 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.