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) | 8.292 | 24.614 | 9.969 | 90.00 | 122.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.997 | 24.536 | 9.673 | 90.00 | 120.92 | 90.00 | -1162.101 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 7.954 | 24.408 | 9.683 | 90.00 | 121.02 | 90.00 | -106458.637 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 8.157 | 24.649 | 9.855 | 90.00 | 121.50 | 90.00 | -1157.168 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.115 | 24.516 | 9.622 | 90.00 | 120.82 | 90.00 | -1162.033 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.927 | 24.351 | 9.632 | 90.00 | 120.53 | 90.00 | -106458.643 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.187 | 24.606 | 9.794 | 90.00 | 121.23 | 90.00 | -1157.129 eV | 0.60% | 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.