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) | 13.498 | 7.079 | 20.806 | 90.00 | 129.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.119 | 6.986 | 20.337 | 90.00 | 130.02 | 90.00 | -1006.557 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 12.878 | 7.036 | 20.314 | 90.00 | 128.75 | 90.00 | -110406.928 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 13.452 | 7.065 | 20.754 | 90.00 | 129.00 | 90.00 | -1001.019 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.450 | 6.762 | 20.594 | 90.00 | 125.52 | 90.00 | -1006.373 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.735 | 6.967 | 20.465 | 90.00 | 126.36 | 90.00 | -110406.862 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.048 | 6.946 | 20.939 | 90.00 | 127.13 | 90.00 | -1000.932 eV | 1.15% | 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.