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) | 9.110 | 16.423 | 10.709 | 90.00 | 119.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.981 | 16.309 | 10.509 | 90.00 | 119.04 | 90.00 | -974.189 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 8.906 | 16.025 | 10.444 | 90.00 | 119.33 | 90.00 | -118341.961 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.090 | 16.247 | 10.687 | 90.00 | 119.45 | 90.00 | -969.429 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.017 | 16.404 | 10.353 | 90.00 | 119.40 | 90.00 | -974.203 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.893 | 16.157 | 10.336 | 90.00 | 120.20 | 90.00 | -118341.897 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.025 | 16.591 | 10.685 | 90.00 | 120.71 | 90.00 | -969.334 eV | 0.48% | 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.