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) | 5.914 | 15.143 | 26.341 | 90.00 | 101.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.849 | 15.262 | 25.155 | 90.00 | 103.26 | 90.00 | -1530.074 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 5.574 | 14.461 | 25.555 | 90.00 | 101.31 | 90.00 | -140163.110 kJ/mol | 2.23% | Download CIF |
| UMA | P21/c (14) | 5.932 | 15.539 | 26.083 | 90.00 | 100.79 | 90.00 | -1524.908 eV | 0.72% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 5.945 | 15.177 | 25.925 | 90.00 | 101.92 | 90.00 | -1529.699 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.843 | 14.880 | 26.117 | 90.00 | 101.08 | 90.00 | -142371.700 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.959 | 15.495 | 26.292 | 90.00 | 100.18 | 90.00 | -1525.720 eV | 0.67% | 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.