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) | 23.388 | 9.405 | 16.344 | 90.00 | 107.16 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.632 | 9.295 | 16.100 | 90.00 | 107.48 | 90.00 | -2172.763 eV | 1.01% | Download CIF |
| MACE-OFF | C2/c (15) | 22.822 | 9.138 | 16.267 | 90.00 | 107.26 | 90.00 | -317265.430 kJ/mol | 0.97% | Download CIF |
| UMA Best | C2/c (15) | 23.390 | 9.408 | 16.348 | 90.00 | 107.15 | 90.00 | -2160.347 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.284 | 12.212 | 16.167 | 106.13 | 90.00 | 112.34 | -1086.378 eV | 20.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.167 | 12.285 | 16.218 | 106.13 | 90.00 | 111.91 | -158632.709 kJ/mol | 20.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.401 | 12.501 | 16.416 | 105.73 | 90.00 | 112.09 | -1080.124 eV | 20.62% | 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.