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) | 21.397 | 7.911 | 21.859 | 90.00 | 113.24 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.294 | 8.015 | 21.178 | 90.00 | 115.01 | 90.00 | -2194.641 eV | 0.98% | Download CIF |
| MACE-OFF | C2/c (15) | 21.184 | 7.824 | 21.550 | 90.00 | 114.14 | 90.00 | -244575.409 kJ/mol | 0.67% | Download CIF |
| UMA Best | C2/c (15) | 21.403 | 7.914 | 21.863 | 90.00 | 113.24 | 90.00 | -2190.996 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.567 | 10.878 | 19.210 | 81.57 | 77.12 | 66.82 | -1097.846 eV | 24.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.787 | 11.469 | 19.910 | 91.90 | 101.13 | 109.50 | -122287.683 kJ/mol | 22.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.546 | 11.797 | 20.871 | 94.16 | 100.31 | 108.54 | -1095.339 eV | 23.03% | 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.