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) | 7.798 | 30.135 | 12.464 | 90.00 | 115.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.794 | 29.573 | 12.139 | 90.00 | 115.00 | 90.00 | -1759.421 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 7.562 | 29.250 | 12.264 | 90.00 | 116.85 | 90.00 | -195638.975 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.744 | 29.843 | 12.383 | 90.00 | 115.80 | 90.00 | -1753.613 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.780 | 28.927 | 12.342 | 90.00 | 113.08 | 90.00 | -1759.490 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.571 | 29.040 | 12.264 | 90.00 | 116.61 | 90.00 | -195638.975 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.666 | 29.494 | 12.383 | 90.00 | 114.09 | 90.00 | -1753.474 eV | 0.89% | 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.