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) | 7.262 | 13.967 | 18.193 | 90.00 | 103.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.209 | 13.875 | 17.909 | 90.00 | 104.28 | 90.00 | -1224.303 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 7.243 | 13.571 | 17.939 | 90.00 | 103.59 | 90.00 | -137219.158 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 7.264 | 13.973 | 18.199 | 90.00 | 103.95 | 90.00 | -1219.066 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.250 | 13.759 | 18.042 | 90.00 | 103.73 | 90.00 | -1224.176 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.247 | 13.557 | 18.165 | 90.00 | 103.35 | 90.00 | -137219.080 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.332 | 13.759 | 18.270 | 90.00 | 103.23 | 90.00 | -1218.992 eV | 0.55% | 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.