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) | 23.104 | 10.319 | 13.310 | 90.00 | 118.08 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.786 | 9.878 | 12.472 | 90.00 | 113.20 | 90.00 | -1740.107 eV | 2.44% | Download CIF |
| MACE-OFF | C2/c (15) | 19.914 | 10.297 | 12.618 | 90.00 | 118.00 | 90.00 | -189274.946 kJ/mol | 3.21% | Download CIF |
| UMA Best | C2/c (15) | 23.101 | 10.319 | 13.309 | 90.00 | 118.08 | 90.00 | -1731.184 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.787 | 9.878 | 12.471 | 90.00 | 113.19 | 90.00 | -1740.107 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.955 | 10.260 | 12.960 | 90.00 | 116.89 | 90.00 | -191007.413 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.911 | 10.302 | 13.183 | 90.00 | 117.78 | 90.00 | -1731.100 eV | 0.35% | 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.