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) | 8.025 | 29.435 | 15.447 | 90.00 | 120.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.998 | 28.739 | 15.310 | 90.00 | 120.65 | 90.00 | -2168.681 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 7.800 | 29.109 | 15.117 | 90.00 | 119.72 | 90.00 | -241159.720 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 8.025 | 29.438 | 15.447 | 90.00 | 120.37 | 90.00 | -2157.359 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.997 | 27.985 | 15.469 | 90.00 | 119.26 | 90.00 | -2168.797 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.788 | 28.895 | 15.183 | 90.00 | 119.31 | 90.00 | -241159.686 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.022 | 29.358 | 15.574 | 90.00 | 120.90 | 90.00 | -2157.046 eV | 0.24% | 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.