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) | 11.016 | 8.527 | 11.090 | 90.00 | 102.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.765 | 8.131 | 10.986 | 90.00 | 103.26 | 90.00 | -674.476 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 10.836 | 8.212 | 10.922 | 90.00 | 103.18 | 90.00 | -84988.083 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 10.965 | 8.422 | 11.016 | 90.00 | 102.86 | 90.00 | -672.260 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.639 | 8.073 | 11.269 | 90.00 | 102.33 | 90.00 | -674.352 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.743 | 8.136 | 11.180 | 90.00 | 102.60 | 90.00 | -84988.017 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.888 | 8.300 | 11.200 | 90.00 | 102.75 | 90.00 | -672.206 eV | 0.84% | 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.