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) | 17.100 | 4.242 | 19.180 | 90.00 | 122.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.856 | 4.914 | 19.093 | 90.00 | 118.60 | 90.00 | -760.046 eV | 5.23% | Download CIF |
| MACE-OFF | P21/c (14) | 17.731 | 3.473 | 19.981 | 90.00 | 118.46 | 90.00 | -110825.140 kJ/mol | 4.68% | Download CIF |
| UMA | P21/c (14) | 17.147 | 4.585 | 19.831 | 90.00 | 125.17 | 90.00 | -753.629 eV | 2.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.758 | 4.223 | 19.345 | 90.00 | 122.63 | 90.00 | -760.532 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 17.149 | 4.188 | 19.094 | 90.00 | 121.95 | 90.00 | -111392.989 kJ/mol | 0.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.218 | 4.338 | 19.230 | 90.00 | 121.81 | 90.00 | -753.855 eV | 0.57% | 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.