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) | 22.020 | 9.519 | 13.913 | 90.00 | 94.97 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.209 | 9.709 | 13.766 | 90.00 | 93.71 | 90.00 | -1953.857 eV | 1.24% | Download CIF |
| MACE-OFF | C2/c (15) | 21.670 | 9.177 | 13.563 | 90.00 | 95.10 | 90.00 | -207883.657 kJ/mol | 1.29% | Download CIF |
| UMA Best | C2/c (15) | 21.869 | 9.383 | 13.918 | 90.00 | 95.21 | 90.00 | -1948.124 eV | 0.38% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.411 | 9.443 | 14.035 | 90.00 | 94.88 | 90.00 | -1953.650 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.755 | 9.030 | 13.893 | 90.00 | 95.38 | 90.00 | -207883.568 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.865 | 9.194 | 14.044 | 90.00 | 95.11 | 90.00 | -1947.994 eV | 0.86% | 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.