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) | 14.591 | 8.463 | 18.335 | 90.00 | 127.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.403 | 8.486 | 17.934 | 90.00 | 128.29 | 90.00 | -1207.308 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 14.123 | 8.245 | 17.612 | 90.00 | 126.91 | 90.00 | -137239.509 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 14.434 | 8.414 | 18.227 | 90.00 | 127.40 | 90.00 | -1202.186 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.135 | 8.597 | 17.999 | 90.00 | 128.47 | 90.00 | -1207.299 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.948 | 8.285 | 17.775 | 90.00 | 127.93 | 90.00 | -137239.462 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.210 | 8.503 | 18.242 | 90.00 | 127.92 | 90.00 | -1202.046 eV | 0.65% | 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.