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) | 10.472 | 8.641 | 22.938 | 90.00 | 95.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.388 | 8.582 | 22.642 | 90.00 | 96.29 | 90.00 | -1368.393 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 10.445 | 8.367 | 22.796 | 90.00 | 95.19 | 90.00 | -153784.394 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 10.475 | 8.643 | 22.945 | 90.00 | 95.78 | 90.00 | -1363.376 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.756 | 8.721 | 21.939 | 90.00 | 95.63 | 90.00 | -1368.351 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.495 | 8.572 | 22.585 | 90.00 | 90.31 | 90.00 | -153784.149 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.467 | 8.945 | 22.851 | 90.00 | 92.08 | 90.00 | -1362.619 eV | 1.00% | 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.