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) | 10.670 | 4.787 | 10.678 | 90.00 | 107.04 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 10.670 | 4.787 | 10.678 | 90.00 | 107.04 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 10.390 | 4.441 | 10.871 | 90.00 | 107.06 | 90.00 | -40326.441 kJ/mol | 1.94% | Download CIF |
| UMA | P21 (4) | 10.578 | 4.723 | 10.616 | 90.00 | 106.47 | 90.00 | -354.650 eV | 0.52% | Download CIF |
| GAFF+MACE | P21 (4) | 10.670 | 4.787 | 10.678 | 90.00 | 107.04 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.367 | 4.460 | 11.002 | 90.00 | 107.29 | 90.00 | -40326.394 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21 (4) | 10.558 | 4.616 | 10.878 | 90.00 | 106.92 | 90.00 | -354.623 eV | 1.09% | 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.