『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）
☆25Jun 5, 2024Updated 2 years ago
Alternatives and similar repositories for python-compchem-book
Users that are interested in python-compchem-book are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 「機械学習による分子最適化」のサポートページ☆14Jan 31, 2024Updated 2 years ago
- ☆44Jul 30, 2026Updated 2 months ago
- Prepare topology and coordinate file for CG models in Genesis.☆13Sep 25, 2026Updated 2 weeks ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆18Mar 29, 2026Updated 6 months ago
- 分子シミュレーションの理論や関連するトピックをまとめたノート☆30Mar 7, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Adaptive string method implementation in AmberTools23 and Amber22☆16Jan 7, 2025Updated last year
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- C++11/Python3 library to read/write High Speed AFM data file☆14Apr 14, 2023Updated 3 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- ☆12May 3, 2025Updated last year
- ColabReaction☆22Dec 31, 2025Updated 9 months ago
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆283Aug 7, 2026Updated 2 months ago
- python code for Multi-Coordinate Driving (MCD) method☆17Jul 16, 2024Updated 2 years ago
- VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…☆67Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- NAMD's psfgen + Python improvements☆17Sep 1, 2024Updated 2 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 6 months ago
- ☆22Dec 15, 2022Updated 3 years ago
- Store your chemical data in a single file!☆13May 7, 2025Updated last year
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆24Oct 31, 2025Updated 11 months ago
- ☆12Jul 30, 2026Updated 2 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated last month
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆53Sep 27, 2026Updated last week
- GPU Accelerated Numerical Simulation Utility for Quantum Chemistry☆31Oct 2, 2026Updated last week
- Repository for the tmQMg dataset files and analysis scripts.☆18Nov 6, 2025Updated 11 months ago
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 6 months ago
- はじめての現代制御理論の図作成_Python☆14Jun 22, 2024Updated 2 years ago
- predict stability change upon mutation☆33Jun 28, 2024Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆24Sep 20, 2026Updated 2 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- general purpose coarse-grained molecular dynamics simulation package☆35Jan 27, 2023Updated 3 years ago
- ☆19Aug 18, 2026Updated last month
- ☆22Feb 25, 2025Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Oct 1, 2026Updated last week
- [ICML 2025] Official implementation of Reaction Graph: Towards Reaction-Level Modeling for Chemical Reactions with 3D Structures☆16Sep 4, 2025Updated last year
- Tutorial files☆12Aug 7, 2024Updated 2 years ago