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 | Pbca (61) | 9.480 | 14.679 | 18.484 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.149 | 15.562 | 18.504 | 90.00 | 90.00 | 90.00 | -1515.652 eV | 1.60% | Download CIF |
| MACE-OFF | Pbca (61) | 9.768 | 14.201 | 18.125 | 90.00 | 90.00 | 90.00 | -316694.348 kJ/mol | 1.37% | Download CIF |
| UMA Best | Pbca (61) | 9.700 | 15.060 | 18.786 | 90.00 | 90.00 | 90.00 | -1511.486 eV | 1.09% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.127 | 15.845 | 18.032 | 90.00 | 90.00 | 90.00 | -1515.642 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.288 | 14.609 | 16.660 | 90.00 | 90.00 | 90.00 | -316693.302 kJ/mol | 3.14% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.107 | 15.264 | 17.744 | 90.00 | 90.00 | 90.00 | -1511.077 eV | 2.43% | 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.