CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit
☆44Aug 15, 2026Updated this week
Alternatives and similar repositories for chemsmart
Users that are interested in chemsmart are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.☆21Jul 17, 2026Updated last month
- ML potentials via transfer learning☆30Jul 28, 2026Updated 3 weeks ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 6 years ago
- HIP: Hessians with Interatomic Potentials☆41Jun 23, 2026Updated last month
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆18May 26, 2026Updated 2 months 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.
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated 11 months ago
- ☆24May 21, 2025Updated last year
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- Fitting interatomic potential for molecular dynamics☆13Jul 3, 2026Updated last month
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 5 months ago
- Agent skills to run computational-chemistry tasks, used in OpenClaw☆128Updated this week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- ☆16Jan 31, 2026Updated 6 months ago
- ☆13Jul 25, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- molecular point group symmetry lib☆20May 25, 2026Updated 2 months ago
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆19Oct 23, 2025Updated 9 months ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- A python script for PyMol to make protein-ligand interaction images.☆19Apr 1, 2025Updated last year
- Genarris is a random molecular crystal structure generator.☆37Jul 9, 2026Updated last month
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆87Aug 4, 2026Updated 2 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆58Jul 11, 2026Updated last month
- ☆20Apr 2, 2026Updated 4 months ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆17Mar 29, 2026Updated 4 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆16Apr 16, 2026Updated 4 months ago
- This is the official code of the paper "A Multi-Agent System Enables Versatile Information Extraction from the Chemical Literature"☆106Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Jul 21, 2022Updated 4 years ago
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- Mindless molecule generator in a Python package.☆43Jan 22, 2026Updated 6 months ago
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated 10 months ago
- A benchmark for Large Atomistic Models☆20Aug 10, 2026Updated last week
- Bottom-up Open-source Coarse-graining Software☆24Jun 12, 2026Updated 2 months ago
- byteff source code☆87Feb 26, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An Integrated VMD Graphical User Interface for Molecular Packing☆34Dec 28, 2024Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆45Updated this week
- ABACUS开源软件的中文用户文档☆50Jul 31, 2026Updated 2 weeks ago
- ☆21Apr 26, 2026Updated 3 months ago
- ColabReaction☆18Dec 31, 2025Updated 7 months ago
- ☆30Updated this week
- An easy (and fast) API for popular 3D molecular datasets!☆51May 3, 2026Updated 3 months ago