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) | 10.031 | 3.837 | 25.967 | 90.00 | 105.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.090 | 3.878 | 24.768 | 90.00 | 103.14 | 90.00 | -634.735 eV | 1.27% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.063 | 3.832 | 25.957 | 90.00 | 105.69 | 90.00 | -94355.437 kJ/mol | 0.09% | Download CIF |
| UMA | P21/c (14) | 10.161 | 3.951 | 26.181 | 90.00 | 105.63 | 90.00 | -632.503 eV | 0.85% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.952 | 3.988 | 24.381 | 90.00 | 102.55 | 90.00 | -634.756 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.718 | 4.121 | 25.176 | 90.00 | 104.83 | 90.00 | -94355.193 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.791 | 4.359 | 24.993 | 90.00 | 103.47 | 90.00 | -632.286 eV | 3.49% | 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.