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 | P2/c (13) | 12.031 | 6.851 | 32.395 | 90.00 | 106.85 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 11.521 | 6.702 | 32.094 | 90.00 | 109.68 | 90.00 | -1805.233 eV | 1.49% | Download CIF |
| MACE-OFF | P2/c (13) | 11.780 | 6.649 | 31.941 | 90.00 | 107.54 | 90.00 | -195081.108 kJ/mol | 1.14% | Download CIF |
| UMA Best | P2/c (13) | 12.020 | 6.841 | 32.335 | 90.00 | 106.92 | 90.00 | -1796.859 eV | 0.08% | Download CIF |
| GAFF+MACE | P2/c (13) | 11.498 | 6.736 | 32.059 | 90.00 | 109.73 | 90.00 | -1805.244 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 11.807 | 6.621 | 31.929 | 90.00 | 107.46 | 90.00 | -195081.087 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P2/c (13) | 11.933 | 6.850 | 32.121 | 90.00 | 107.41 | 90.00 | -1796.701 eV | 0.33% | 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.