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) | 8.517 | 18.574 | 13.002 | 90.00 | 105.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.168 | 18.883 | 12.831 | 90.00 | 106.06 | 90.00 | -1373.725 eV | 1.26% | Download CIF |
| MACE-OFF | P21 (4) | 8.128 | 18.210 | 12.775 | 90.00 | 104.88 | 90.00 | -152277.603 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21 (4) | 8.518 | 18.578 | 13.006 | 90.00 | 105.16 | 90.00 | -1367.996 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.969 | 19.088 | 13.175 | 90.00 | 107.41 | 90.00 | -1373.634 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.867 | 18.828 | 13.175 | 90.00 | 107.36 | 90.00 | -152277.381 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21 (4) | 8.088 | 19.212 | 13.374 | 90.00 | 107.39 | 90.00 | -1367.747 eV | 2.09% | 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.