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) | 13.492 | 15.191 | 13.661 | 90.00 | 103.96 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.517 | 15.265 | 13.274 | 90.00 | 114.32 | 90.00 | -1863.575 eV | 2.78% | Download CIF |
| MACE-OFF | C2/c (15) | 13.489 | 14.992 | 12.940 | 90.00 | 105.30 | 90.00 | -231826.503 kJ/mol | 1.23% | Download CIF |
| UMA Best | C2/c (15) | 13.495 | 15.197 | 13.660 | 90.00 | 103.94 | 90.00 | -1857.703 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.515 | 15.263 | 13.274 | 90.00 | 114.29 | 90.00 | -1863.574 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.559 | 14.925 | 12.994 | 90.00 | 105.54 | 90.00 | -231826.450 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.480 | 15.134 | 13.497 | 90.00 | 103.28 | 90.00 | -1857.683 eV | 0.34% | 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.