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) | 9.465 | 23.715 | 7.485 | 90.00 | 102.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.116 | 23.252 | 7.422 | 90.00 | 100.94 | 90.00 | -1087.225 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 9.281 | 23.212 | 7.263 | 90.00 | 100.61 | 90.00 | -124602.278 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 9.467 | 23.721 | 7.486 | 90.00 | 102.60 | 90.00 | -1084.191 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.074 | 23.366 | 7.405 | 90.00 | 100.75 | 90.00 | -1087.212 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.160 | 23.271 | 7.277 | 90.00 | 99.43 | 90.00 | -124602.266 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.222 | 23.993 | 7.425 | 90.00 | 100.10 | 90.00 | -1084.079 eV | 0.99% | 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.