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) | 19.075 | 5.419 | 15.045 | 90.00 | 108.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.203 | 4.942 | 15.147 | 90.00 | 107.98 | 90.00 | -973.763 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 18.414 | 5.332 | 14.691 | 90.00 | 107.98 | 90.00 | -115772.402 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 19.039 | 5.409 | 15.015 | 90.00 | 108.16 | 90.00 | -969.620 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.245 | 4.916 | 15.233 | 90.00 | 108.26 | 90.00 | -973.772 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.459 | 5.288 | 14.793 | 90.00 | 108.69 | 90.00 | -115772.394 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.210 | 5.279 | 15.196 | 90.00 | 109.21 | 90.00 | -969.603 eV | 0.81% | 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.