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) | 13.270 | 23.893 | 8.146 | 90.00 | 93.23 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.062 | 23.762 | 7.946 | 90.00 | 94.91 | 90.00 | -1736.730 eV | 0.92% | Download CIF |
| MACE-OFF | C2/c (15) | 12.816 | 23.752 | 7.897 | 90.00 | 92.26 | 90.00 | -195651.807 kJ/mol | 1.27% | Download CIF |
| UMA Best | C2/c (15) | 13.247 | 23.779 | 8.126 | 90.00 | 93.13 | 90.00 | -1731.076 eV | 0.16% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.046 | 23.942 | 7.800 | 90.00 | 95.17 | 90.00 | -1736.887 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.811 | 23.735 | 7.901 | 90.00 | 92.12 | 90.00 | -195651.807 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.153 | 23.748 | 8.087 | 90.00 | 92.59 | 90.00 | -1731.167 eV | 0.43% | 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.