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) | 8.323 | 6.309 | 12.535 | 90.00 | 104.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.951 | 6.454 | 11.995 | 90.00 | 105.39 | 90.00 | -434.584 eV | 1.94% | Download CIF |
| MACE-OFF | P21 (4) | 8.145 | 6.234 | 12.323 | 90.00 | 105.17 | 90.00 | -48912.155 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21 (4) | 8.261 | 6.299 | 12.514 | 90.00 | 104.54 | 90.00 | -431.676 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 7.932 | 6.558 | 11.926 | 90.00 | 105.96 | 90.00 | -434.588 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.035 | 6.426 | 12.194 | 90.00 | 105.64 | 90.00 | -48912.158 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 8.152 | 6.510 | 12.307 | 90.00 | 105.80 | 90.00 | -431.585 eV | 1.31% | 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.