Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)
☆60May 29, 2026Updated last week
Alternatives and similar repositories for AtomisticSkills
Users that are interested in AtomisticSkills are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A high-performance toolkit for quantum and classical chemistry calculations.☆48Updated this week
- ChemPile project☆19Jul 31, 2025Updated 10 months ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 8 months ago
- ☆67May 4, 2026Updated last month
- MACE_Osaka24 models☆27Apr 15, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- ☆14Sep 19, 2024Updated last year
- The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based…☆17May 11, 2020Updated 6 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- Context Management processor for Pydantic AI agents, providing LLM-powered summarization or zero-cost sliding window trimming to handle i…☆49Updated this week
- ☆23Oct 8, 2025Updated 7 months ago
- Subagent Delegation framework for Pydantic AI, enabling nested subagents that can spawn their own specialists on-the-fly, with smart sync…☆43Updated this week
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated 3 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆49May 28, 2026Updated last week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- This repository contains code for the paper "Learning Decision Trees as Amortized Structure Inference"☆16Mar 25, 2025Updated last year
- ☆14Mar 16, 2026Updated 2 months ago
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆21Oct 12, 2025Updated 7 months ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆18Jun 19, 2023Updated 2 years ago
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 4 months ago
- ☆13May 7, 2026Updated last month
- AI for Chemical Spectra☆18May 23, 2026Updated 2 weeks ago
- ☆14Updated this week
- Command files needed to install LigParGen locally☆17Nov 28, 2017Updated 8 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Computer-aided synthesis planning☆54Updated this week
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property pre…☆18Dec 11, 2025Updated 5 months ago
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆38May 30, 2026Updated last week
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆30May 26, 2026Updated last week
- ☆13May 28, 2026Updated last week
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆14Sep 10, 2025Updated 8 months ago
- Python + Mono + pythonnet, in a Docker image☆19Feb 17, 2023Updated 3 years ago
- AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling☆11Feb 28, 2023Updated 3 years ago
- A Python toolkit for dimensionality reduction quality assessment☆19Apr 19, 2026Updated last month
- 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.
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆46Aug 20, 2024Updated last year
- Specification of an extension to SPARQL for handling literals that capture composite values (lists, maps, etc.).☆21May 8, 2025Updated last year
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆19Nov 3, 2025Updated 7 months ago
- I accidentally built an HTML templating engine in Julia☆11Apr 6, 2022Updated 4 years ago
- Minimalistic implementation for LLM-based chat assistants with Tool Use (function calling) and MCP☆30May 24, 2026Updated 2 weeks ago
- Import Google Keep notes into Quillpad☆31Jan 12, 2026Updated 4 months ago