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Installation
Examples
Create A Crystal Structure
DFT Total Energy Calculation in Less than 50 Lines
Band Structure Calculation
Command Line Interface and Configuration
Tutorials
An Introduction to Crystallography
Understanding Variable Shapes in
jrystal
Total Energy Minimization
What Can Differentiability Do for Density Functional Theory
Equivalence Between Total Energy Minimization and Solving Kohn-Sham Equation
How Do We Deal with Occupation Numbers in Direct Optimization?
Band Structure
Ewald Summation
API Documentation
calculator
crystal
energy
entropy
ewald
grid
hamiltonian
kinetic
occupation
potential
pseudopotential
normcons
local
dataclass
utils
beta
interpolate
spherical
planewave
Feature Roadmap and Contribution Guide
Glossary
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