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) | 5.366 | 18.617 | 6.612 | 90.00 | 98.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.336 | 17.832 | 6.619 | 90.00 | 100.42 | 90.00 | -440.448 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 5.270 | 18.412 | 6.568 | 90.00 | 98.97 | 90.00 | -55893.764 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21 (4) | 5.371 | 18.637 | 6.616 | 90.00 | 98.88 | 90.00 | -440.041 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 5.382 | 17.807 | 6.557 | 90.00 | 99.24 | 90.00 | -440.402 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.296 | 18.101 | 6.501 | 90.00 | 98.36 | 90.00 | -55893.760 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21 (4) | 5.460 | 18.267 | 6.475 | 90.00 | 97.99 | 90.00 | -440.027 eV | 1.04% | 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.