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) | 8.640 | 9.453 | 9.087 | 90.00 | 117.68 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.177 | 9.089 | 8.807 | 90.00 | 116.36 | 90.00 | -467.123 eV | 2.17% | Download CIF |
| MACE-OFF | P21 (4) | 8.578 | 9.062 | 8.968 | 90.00 | 117.66 | 90.00 | -63221.893 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21 (4) | 8.643 | 9.446 | 9.095 | 90.00 | 117.65 | 90.00 | -464.781 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.168 | 9.233 | 8.577 | 90.00 | 114.85 | 90.00 | -467.148 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.600 | 9.093 | 8.984 | 90.00 | 117.49 | 90.00 | -63221.860 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 8.735 | 9.407 | 9.045 | 90.00 | 117.48 | 90.00 | -464.751 eV | 0.36% | 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.