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) | 9.641 | 13.959 | 13.889 | 90.00 | 113.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.660 | 14.157 | 14.189 | 90.00 | 119.76 | 90.00 | -1147.931 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 9.615 | 13.940 | 13.223 | 90.00 | 114.21 | 90.00 | -132504.099 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 9.600 | 13.995 | 13.723 | 90.00 | 113.22 | 90.00 | -1141.943 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.647 | 14.162 | 14.173 | 90.00 | 119.75 | 90.00 | -1147.944 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.573 | 14.008 | 13.223 | 90.00 | 115.72 | 90.00 | -132504.247 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.602 | 14.238 | 13.706 | 90.00 | 114.32 | 90.00 | -1141.824 eV | 0.69% | 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.