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 | P21 (4) | 7.180 | 9.863 | 11.959 | 90.00 | 98.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.186 | 10.040 | 12.636 | 90.00 | 98.02 | 90.00 | -559.351 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 6.856 | 8.856 | 11.357 | 90.00 | 98.80 | 90.00 | -103830.865 kJ/mol | 3.36% | Download CIF |
| UMA Best | P21 (4) | 7.198 | 10.090 | 12.126 | 90.00 | 99.18 | 90.00 | -557.000 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.054 | 9.958 | 12.875 | 90.00 | 97.45 | 90.00 | -559.370 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.539 | 9.570 | 11.607 | 90.00 | 104.27 | 90.00 | -104045.708 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.205 | 10.298 | 11.924 | 90.00 | 99.51 | 90.00 | -557.014 eV | 0.97% | 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.