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 | P21/c (14) | 6.299 | 10.032 | 10.111 | 90.00 | 127.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.135 | 10.024 | 9.730 | 90.00 | 128.29 | 90.00 | -326.814 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.120 | 9.940 | 10.123 | 90.00 | 127.03 | 90.00 | -57395.484 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 6.304 | 10.042 | 10.124 | 90.00 | 127.13 | 90.00 | -323.482 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.101 | 10.224 | 9.487 | 90.00 | 127.56 | 90.00 | -326.813 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.119 | 10.063 | 9.871 | 90.00 | 126.19 | 90.00 | -57395.474 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.303 | 10.266 | 9.624 | 90.00 | 125.16 | 90.00 | -323.415 eV | 1.39% | 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.