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/c (14) | 17.937 | 6.467 | 19.047 | 90.00 | 113.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.624 | 5.878 | 18.829 | 90.00 | 111.79 | 90.00 | -1295.860 eV | 2.14% | Download CIF |
| MACE-OFF | P21/c (14) | 17.153 | 6.206 | 18.711 | 90.00 | 113.36 | 90.00 | -125372.636 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 17.814 | 6.429 | 19.060 | 90.00 | 113.51 | 90.00 | -1290.364 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.756 | 5.860 | 18.864 | 90.00 | 112.26 | 90.00 | -1295.864 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.273 | 6.823 | 18.744 | 90.00 | 118.04 | 90.00 | -125372.651 kJ/mol | 3.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.669 | 6.839 | 19.025 | 90.00 | 117.21 | 90.00 | -1290.084 eV | 2.52% | 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.