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) | 18.046 | 10.452 | 12.308 | 90.00 | 101.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.392 | 10.307 | 12.499 | 90.00 | 99.24 | 90.00 | -1560.245 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 17.517 | 10.279 | 12.035 | 90.00 | 99.93 | 90.00 | -158630.257 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 18.050 | 10.454 | 12.310 | 90.00 | 101.60 | 90.00 | -1552.524 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.387 | 10.331 | 12.506 | 90.00 | 98.97 | 90.00 | -1560.243 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.452 | 10.309 | 11.977 | 90.00 | 99.22 | 90.00 | -158630.267 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.948 | 10.469 | 12.283 | 90.00 | 101.11 | 90.00 | -1552.489 eV | 0.20% | 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.