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 (4) | 8.265 | 20.478 | 12.034 | 90.00 | 90.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.029 | 20.301 | 11.691 | 90.00 | 90.09 | 90.00 | -1302.850 eV | 1.18% | Download CIF |
| MACE-OFF | P21 (4) | 8.115 | 19.951 | 11.621 | 90.00 | 91.41 | 90.00 | -139747.407 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 8.210 | 20.433 | 11.883 | 90.00 | 91.74 | 90.00 | -1297.660 eV | 0.43% | Download CIF |
| GAFF+MACE | P21 (4) | 7.890 | 20.615 | 11.733 | 90.00 | 90.10 | 90.00 | -1302.772 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.809 | 20.152 | 11.793 | 90.00 | 92.34 | 90.00 | -139747.451 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21 (4) | 7.933 | 20.357 | 12.088 | 90.00 | 92.25 | 90.00 | -1297.613 eV | 0.96% | 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.