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) | 9.363 | 30.736 | 6.982 | 90.00 | 99.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.136 | 31.589 | 6.690 | 90.00 | 97.11 | 90.00 | -1323.534 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 9.293 | 29.157 | 6.884 | 90.00 | 100.17 | 90.00 | -159633.668 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 9.366 | 30.739 | 6.986 | 90.00 | 99.92 | 90.00 | -1320.036 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.269 | 31.736 | 6.572 | 90.00 | 96.70 | 90.00 | -1323.467 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.542 | 29.080 | 6.691 | 90.00 | 99.33 | 90.00 | -159633.731 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.541 | 30.221 | 6.779 | 90.00 | 99.15 | 90.00 | -1320.016 eV | 1.16% | 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.