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) | 8.631 | 9.824 | 11.213 | 90.00 | 98.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.284 | 9.503 | 10.984 | 90.00 | 96.78 | 90.00 | -656.426 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 8.502 | 9.732 | 10.401 | 90.00 | 98.85 | 90.00 | -66586.545 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 8.570 | 9.785 | 11.091 | 90.00 | 97.86 | 90.00 | -653.564 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.861 | 9.047 | 11.145 | 90.00 | 99.12 | 90.00 | -656.203 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.959 | 9.201 | 10.937 | 90.00 | 99.94 | 90.00 | -66586.092 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.117 | 9.238 | 11.223 | 90.00 | 99.01 | 90.00 | -653.183 eV | 2.03% | 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.