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) | 5.621 | 8.742 | 14.360 | 90.00 | 101.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.612 | 8.488 | 14.285 | 90.00 | 101.80 | 90.00 | -467.510 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 5.445 | 8.699 | 13.791 | 90.00 | 101.04 | 90.00 | -60051.135 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 5.632 | 8.727 | 14.379 | 90.00 | 101.80 | 90.00 | -465.235 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.606 | 8.476 | 14.181 | 90.00 | 101.23 | 90.00 | -467.512 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.443 | 8.678 | 13.782 | 90.00 | 100.45 | 90.00 | -60051.142 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.526 | 8.663 | 14.073 | 90.00 | 100.31 | 90.00 | -465.273 eV | 0.91% | 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.