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) | 10.802 | 13.447 | 12.489 | 90.00 | 111.44 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.780 | 13.151 | 12.063 | 90.00 | 112.11 | 90.00 | -1095.488 eV | 1.03% | Download CIF |
| MACE-OFF | P21 (4) | 10.731 | 13.244 | 12.288 | 90.00 | 112.03 | 90.00 | -118865.780 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21 (4) | 10.805 | 13.449 | 12.493 | 90.00 | 111.45 | 90.00 | -1090.942 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.785 | 13.001 | 12.132 | 90.00 | 112.51 | 90.00 | -1095.473 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.654 | 13.095 | 12.228 | 90.00 | 112.31 | 90.00 | -118865.836 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21 (4) | 10.756 | 13.326 | 12.459 | 90.00 | 111.93 | 90.00 | -1090.879 eV | 0.31% | 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.