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 | C2/c (15) | 12.307 | 9.702 | 24.812 | 90.00 | 94.86 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.933 | 9.363 | 24.260 | 90.00 | 94.37 | 90.00 | -1928.194 eV | 1.50% | Download CIF |
| MACE-OFF | C2/c (15) | 12.249 | 9.502 | 23.737 | 90.00 | 93.50 | 90.00 | -243927.965 kJ/mol | 1.27% | Download CIF |
| UMA Best | C2/c (15) | 12.303 | 9.580 | 24.726 | 90.00 | 94.46 | 90.00 | -1918.670 eV | 0.31% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.245 | 9.361 | 24.283 | 90.00 | 93.95 | 90.00 | -1927.367 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.633 | 9.265 | 23.456 | 90.00 | 95.20 | 90.00 | -243928.304 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.685 | 9.442 | 24.263 | 90.00 | 96.04 | 90.00 | -1918.680 eV | 1.44% | 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.