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) | 12.261 | 4.520 | 15.656 | 90.00 | 112.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.014 | 4.424 | 15.474 | 90.00 | 112.07 | 90.00 | -520.318 eV | 0.90% | Download CIF |
| MACE-OFF | P21 (4) | 12.027 | 4.254 | 15.319 | 90.00 | 112.51 | 90.00 | -67440.406 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21 (4) | 12.245 | 4.477 | 15.697 | 90.00 | 112.78 | 90.00 | -518.324 eV | 0.27% | Download CIF |
| GAFF+MACE | P21 (4) | 12.096 | 4.375 | 15.459 | 90.00 | 111.90 | 90.00 | -520.295 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.240 | 4.224 | 15.334 | 90.00 | 113.32 | 90.00 | -67440.366 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21 (4) | 12.358 | 4.436 | 15.574 | 90.00 | 113.30 | 90.00 | -518.254 eV | 0.62% | 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.