zevanzhao / TCCL-CodeLinks
Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These scripts read the out put of ADF, CP2K, Dmol3, Gaussian, NWChem, Molpro program.
☆23Updated 12 years ago
Alternatives and similar repositories for TCCL-Code
Users that are interested in TCCL-Code are comparing it to the libraries listed below
Sorting:
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- ASE density-functional tight-binding calculator☆68Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- ☆46Updated 5 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆39Updated 4 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72Updated 8 months ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 7 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆23Updated 2 months ago
- ☆19Updated 7 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- ☆30Updated 3 years ago
- ☆73Updated 2 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Updated last year
- A collection of crystal structures from first-principles simulations☆37Updated 5 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- Python tools to handle CP2K output files☆46Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 4 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆46Updated this week
- GUI4dft - first free SIESTA oriented GUI☆28Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- Tutorials showcasing various capabilities of Libra☆24Updated this week