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) | 25.083 | 5.331 | 25.017 | 90.00 | 105.26 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 25.031 | 5.332 | 24.999 | 90.00 | 105.37 | 90.00 | -2180.170 eV | 0.06% | Download CIF |
| MACE-OFF | C2/c (15) | 24.551 | 5.084 | 24.607 | 90.00 | 104.92 | 90.00 | -228502.552 kJ/mol | 1.43% | Download CIF |
| UMA | C2/c (15) | 24.981 | 5.340 | 24.546 | 90.00 | 104.73 | 90.00 | -2173.091 eV | 0.46% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.992 | 5.220 | 25.293 | 90.00 | 106.04 | 90.00 | -2180.319 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.544 | 4.953 | 25.254 | 90.00 | 105.27 | 90.00 | -228502.551 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.813 | 5.218 | 25.235 | 90.00 | 105.23 | 90.00 | -2172.993 eV | 0.68% | 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.