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) | 9.342 | 9.484 | 22.298 | 90.00 | 90.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.137 | 9.326 | 22.363 | 90.00 | 90.03 | 90.00 | -1342.244 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 9.196 | 9.329 | 21.856 | 90.00 | 90.73 | 90.00 | -143308.226 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 9.345 | 9.487 | 22.303 | 90.00 | 90.72 | 90.00 | -1338.320 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.132 | 8.810 | 23.479 | 90.00 | 91.00 | 90.00 | -1342.309 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.350 | 9.189 | 21.883 | 90.00 | 90.13 | 90.00 | -143308.116 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.417 | 9.293 | 22.438 | 90.00 | 90.15 | 90.00 | -1338.250 eV | 0.63% | 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.