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) | 9.473 | 9.109 | 10.593 | 90.00 | 99.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.554 | 8.609 | 10.095 | 90.00 | 90.17 | 90.00 | -577.225 eV | 2.67% | Download CIF |
| MACE-OFF | P21/c (14) | 9.331 | 8.923 | 10.481 | 90.00 | 99.33 | 90.00 | -102299.059 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 9.548 | 9.180 | 10.661 | 90.00 | 99.05 | 90.00 | -574.753 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.611 | 8.374 | 10.293 | 90.00 | 92.00 | 90.00 | -577.234 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.404 | 8.681 | 10.697 | 90.00 | 91.89 | 90.00 | -102298.490 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.508 | 9.043 | 10.856 | 90.00 | 91.36 | 90.00 | -574.266 eV | 1.32% | 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.