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) | 11.451 | 7.379 | 29.384 | 90.00 | 102.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.513 | 7.434 | 28.848 | 90.00 | 103.21 | 90.00 | -1650.246 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 11.272 | 7.159 | 28.633 | 90.00 | 101.75 | 90.00 | -190791.481 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 11.453 | 7.380 | 29.389 | 90.00 | 102.95 | 90.00 | -1644.319 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.961 | 7.914 | 28.280 | 90.00 | 100.58 | 90.00 | -1649.945 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.708 | 7.640 | 28.434 | 90.00 | 99.37 | 90.00 | -190791.266 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.481 | 8.382 | 28.585 | 90.00 | 98.36 | 90.00 | -1643.892 eV | 4.55% | 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.