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) | 12.378 | 7.265 | 19.836 | 90.00 | 104.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.049 | 6.945 | 19.753 | 90.00 | 101.91 | 90.00 | -1128.296 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 12.286 | 7.074 | 19.673 | 90.00 | 104.25 | 90.00 | -124320.672 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 12.370 | 7.195 | 19.745 | 90.00 | 103.93 | 90.00 | -1122.462 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.032 | 6.943 | 19.765 | 90.00 | 102.08 | 90.00 | -1128.295 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.228 | 7.060 | 19.510 | 90.00 | 105.47 | 90.00 | -124320.705 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.337 | 7.173 | 19.604 | 90.00 | 105.96 | 90.00 | -1122.380 eV | 0.62% | 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.