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) | 6.924 | 9.376 | 15.943 | 90.00 | 101.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.829 | 9.151 | 15.698 | 90.00 | 101.59 | 90.00 | -653.532 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 7.073 | 9.095 | 15.877 | 90.00 | 98.97 | 90.00 | -105753.358 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 6.988 | 9.410 | 16.114 | 90.00 | 100.96 | 90.00 | -651.474 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.908 | 9.289 | 15.457 | 90.00 | 100.60 | 90.00 | -653.485 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.106 | 9.332 | 15.170 | 90.00 | 99.74 | 90.00 | -105753.365 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.051 | 9.517 | 16.363 | 90.00 | 101.18 | 90.00 | -651.209 eV | 1.00% | 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.