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) | 11.165 | 5.431 | 19.360 | 90.00 | 106.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.023 | 5.421 | 19.239 | 90.00 | 106.16 | 90.00 | -796.904 eV | 0.36% | Download CIF |
| MACE-OFF | P21 (4) | 10.983 | 5.312 | 19.220 | 90.00 | 106.10 | 90.00 | -86076.865 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21 (4) | 11.168 | 5.433 | 19.376 | 90.00 | 106.02 | 90.00 | -793.007 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.921 | 5.417 | 19.117 | 90.00 | 104.22 | 90.00 | -796.840 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.028 | 5.267 | 19.051 | 90.00 | 104.27 | 90.00 | -86076.859 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21 (4) | 11.121 | 5.427 | 19.297 | 90.00 | 104.85 | 90.00 | -792.926 eV | 0.24% | 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.