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) | 17.513 | 7.405 | 16.819 | 90.00 | 118.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.644 | 7.255 | 16.762 | 90.00 | 120.08 | 90.00 | -1286.701 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 16.935 | 7.106 | 16.691 | 90.00 | 119.46 | 90.00 | -152736.901 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 17.461 | 7.379 | 16.769 | 90.00 | 118.28 | 90.00 | -1281.215 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.621 | 7.254 | 16.822 | 90.00 | 120.20 | 90.00 | -1286.665 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.915 | 7.101 | 16.777 | 90.00 | 119.34 | 90.00 | -152736.906 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.262 | 7.297 | 17.006 | 90.00 | 118.94 | 90.00 | -1281.132 eV | 0.73% | 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.