Files used in TMP Chem videos on computational chemistry
☆241Mar 7, 2020Updated 6 years ago
Alternatives and similar repositories for computational_chemistry
Users that are interested in computational_chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Files used in TMP Chem videos on physical chemistry☆30May 30, 2014Updated 11 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Apr 7, 2019Updated 6 years ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆12Aug 1, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆147Mar 16, 2026Updated last week
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆52Nov 4, 2025Updated 4 months ago
- Amons-based quantum machine learning for quantum chemistry☆25Nov 4, 2025Updated 4 months ago
- Quantum Chemistry course resources available on github and other platforms☆54Jan 31, 2024Updated 2 years ago
- Combining Psi4 and Numpy for education and development.☆388Jan 8, 2024Updated 2 years ago
- Plane Wave Density Functional Theory Code for the GPU☆12Jan 23, 2015Updated 11 years ago
- The Molecular Modelling Toolkit☆54Apr 11, 2025Updated 11 months ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,152Mar 17, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models☆52Oct 21, 2025Updated 5 months ago
- Computational chemistry software tutorials☆27Jan 15, 2019Updated 7 years ago
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 4 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- NWChem: Open Source High-Performance Computational Chemistry☆592Mar 19, 2026Updated last week
- A curated list of Python packages related to chemistry☆1,367Sep 21, 2025Updated 6 months ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆29May 13, 2025Updated 10 months ago
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆340Updated this week
- Python module for quantum chemistry☆1,548Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- C++ Programming Tutorial in Chemistry