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) | 5.214 | 6.055 | 19.480 | 90.00 | 93.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.207 | 5.968 | 19.841 | 90.00 | 94.77 | 90.00 | -422.455 eV | 0.71% | Download CIF |
| MACE-OFF | P21 (4) | 5.159 | 5.959 | 19.337 | 90.00 | 93.49 | 90.00 | -52953.603 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21 (4) | 5.216 | 6.057 | 19.494 | 90.00 | 93.33 | 90.00 | -421.903 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 4.832 | 6.298 | 19.780 | 90.00 | 90.85 | 90.00 | -422.326 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.842 | 6.132 | 19.730 | 90.00 | 93.09 | 90.00 | -52953.330 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21 (4) | 4.922 | 6.252 | 19.881 | 90.00 | 91.42 | 90.00 | -421.696 eV | 1.99% | 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.