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) | 5.787 | 5.500 | 15.992 | 90.00 | 94.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.729 | 5.535 | 15.853 | 90.00 | 94.24 | 90.00 | -336.141 eV | 0.43% | Download CIF |
| MACE-OFF | P21/c (14) | 5.757 | 5.472 | 15.853 | 90.00 | 94.23 | 90.00 | -49255.483 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21/c (14) | 5.810 | 5.540 | 16.103 | 90.00 | 94.46 | 90.00 | -335.524 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.104 | 5.282 | 15.313 | 90.00 | 93.94 | 90.00 | -336.158 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.190 | 5.237 | 15.389 | 90.00 | 98.16 | 90.00 | -49255.429 kJ/mol | 2.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.323 | 5.232 | 16.205 | 90.00 | 99.70 | 90.00 | -335.391 eV | 3.07% | 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.