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) | 11.369 | 12.950 | 9.300 | 90.00 | 97.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.981 | 12.831 | 9.129 | 90.00 | 96.65 | 90.00 | -833.513 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 11.301 | 12.973 | 9.194 | 90.00 | 96.83 | 90.00 | -142912.880 kJ/mol | 0.36% | Download CIF |
| UMA Best | P21/c (14) | 11.452 | 13.055 | 9.348 | 90.00 | 97.27 | 90.00 | -832.006 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.863 | 13.117 | 9.174 | 90.00 | 97.16 | 90.00 | -834.118 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.251 | 13.101 | 9.135 | 90.00 | 97.17 | 90.00 | -142912.882 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.205 | 13.329 | 9.413 | 90.00 | 98.73 | 90.00 | -831.867 eV | 1.07% | 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.