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/c (14) | 7.556 | 25.171 | 7.151 | 90.00 | 99.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.943 | 25.045 | 7.539 | 90.00 | 99.62 | 90.00 | -920.021 eV | 2.35% | Download CIF |
| MACE-OFF | P21/c (14) | 7.381 | 24.840 | 7.010 | 90.00 | 99.41 | 90.00 | -109602.182 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 7.561 | 25.188 | 7.152 | 90.00 | 99.67 | 90.00 | -917.351 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.977 | 24.908 | 7.574 | 90.00 | 100.97 | 90.00 | -920.019 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.580 | 25.343 | 6.965 | 90.00 | 110.24 | 90.00 | -109602.056 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.701 | 25.407 | 7.115 | 90.00 | 105.13 | 90.00 | -917.235 eV | 1.07% | 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.