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) | 19.305 | 15.844 | 15.498 | 90.00 | 124.32 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.626 | 15.608 | 14.799 | 90.00 | 127.32 | 90.00 | -2495.548 eV | 1.56% | Download CIF |
| MACE-OFF | C2/c (15) | 19.029 | 15.808 | 15.228 | 90.00 | 124.39 | 90.00 | -281873.486 kJ/mol | 0.57% | Download CIF |
| UMA Best | C2/c (15) | 19.202 | 15.854 | 15.384 | 90.00 | 124.58 | 90.00 | -2485.839 eV | 0.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.742 | 15.469 | 15.319 | 90.00 | 128.36 | 90.00 | -2495.217 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.706 | 15.340 | 15.311 | 90.00 | 126.92 | 90.00 | -281873.573 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.745 | 15.496 | 15.492 | 90.00 | 127.09 | 90.00 | -2485.561 eV | 1.01% | 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.