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) | 11.047 | 10.129 | 18.652 | 90.00 | 97.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.681 | 10.145 | 18.380 | 90.00 | 98.40 | 90.00 | -1387.801 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 10.885 | 10.034 | 18.377 | 90.00 | 98.31 | 90.00 | -164798.568 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 11.048 | 10.129 | 18.653 | 90.00 | 97.23 | 90.00 | -1381.639 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.675 | 10.103 | 18.326 | 90.00 | 98.66 | 90.00 | -1387.835 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.743 | 10.199 | 18.398 | 90.00 | 98.78 | 90.00 | -164798.501 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.915 | 10.283 | 18.605 | 90.00 | 98.58 | 90.00 | -1381.495 eV | 0.62% | 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.