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 | C2/c (15) | 36.928 | 5.847 | 20.775 | 90.00 | 96.58 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 36.226 | 5.695 | 20.744 | 90.00 | 96.96 | 90.00 | -2993.341 eV | 0.81% | Download CIF |
| MACE-OFF | C2/c (15) | 36.253 | 5.678 | 20.344 | 90.00 | 96.20 | 90.00 | -332795.562 kJ/mol | 1.17% | Download CIF |
| UMA Best | C2/c (15) | 36.809 | 5.809 | 20.811 | 90.00 | 96.69 | 90.00 | -2985.861 eV | 0.20% | Download CIF |
| GAFF+MACE | C2/c (15) | 36.152 | 5.698 | 20.772 | 90.00 | 96.98 | 90.00 | -2993.363 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 36.067 | 5.661 | 20.517 | 90.00 | 96.51 | 90.00 | -332795.443 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | C2/c (15) | 35.755 | 5.963 | 20.552 | 90.00 | 96.89 | 90.00 | -2985.637 eV | 1.07% | 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.