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) | 5.625 | 8.120 | 21.338 | 90.00 | 93.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.500 | 8.405 | 20.203 | 90.00 | 91.75 | 90.00 | -656.634 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.412 | 7.903 | 21.145 | 90.00 | 92.35 | 90.00 | -94095.365 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 5.691 | 8.255 | 21.493 | 90.00 | 93.63 | 90.00 | -653.216 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.519 | 8.436 | 19.885 | 90.00 | 90.49 | 90.00 | -656.581 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.433 | 8.039 | 20.789 | 90.00 | 90.09 | 90.00 | -94095.281 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.752 | 8.549 | 20.509 | 90.00 | 90.70 | 90.00 | -653.168 eV | 2.16% | 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.