Some books I have read
☆27Apr 18, 2019Updated 7 years ago
Alternatives and similar repositories for book
Users that are interested in 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:
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Schematics and diagrams that explain Artificial Intelligence☆14Dec 28, 2020Updated 5 years ago
- ☆10Mar 31, 2023Updated 3 years ago
- cp2k test☆10May 26, 2019Updated 7 years 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.
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆11Apr 11, 2021Updated 5 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆15Jun 11, 2026Updated last week
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 2 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- ☆11May 12, 2026Updated last month
- ☆20Aug 5, 2025Updated 10 months ago
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- This repository contains different code examples.☆10Aug 24, 2025Updated 9 months ago
- The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."☆11May 28, 2025Updated last year
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 2 months ago
- A software for mapping energy landscape with a variety of methods, using classical potentials. Based on the LAMMPS MD package.☆11Jan 29, 2021Updated 5 years ago
- Code repository of Machine Learning for Quantum Chemistry book☆10Jun 5, 2023Updated 3 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- ☆16Oct 8, 2023Updated 2 years ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 2 months ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years 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.
- atomes: codeblocks dev files☆15Updated this week
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated last year
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆12Sep 6, 2024Updated last year
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- Jupyter notebooks for the book "Deep Learning with Python"☆11Aug 24, 2020Updated 5 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- Course on graph machin learning.☆12Mar 24, 2023Updated 3 years ago
- Pipeline for protein folding using PconsC and Rosetta☆18May 21, 2018Updated 8 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- DataSet and source code for PyART☆11Nov 27, 2022Updated 3 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 4 years ago
- Open source library to work with molecular systems☆13Updated this week
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 22, 2026Updated last month
- ☆14Jul 24, 2023Updated 2 years ago
- python刷leetcode记录。项目含有详细的代码注释和解题思路，并配有对应的leetcode中英文题目。The project contains detailed code comments and solution ideas(chinese), and has c…☆14Sep 6, 2021Updated 4 years ago