CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit
☆22Feb 26, 2026Updated last week
Alternatives and similar repositories for chemsmart
Users that are interested in chemsmart are comparing it to the libraries listed below
Sorting:
- ☆16Nov 2, 2025Updated 4 months ago
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 years ago
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- ☆14Jan 5, 2024Updated 2 years ago
- Public repository of Google Colab notebooks to use with Phenix☆12Mar 19, 2025Updated 11 months ago
- Repository of Quantum Datasets Publicly Available☆59Jun 19, 2025Updated 8 months ago
- ☆59Feb 17, 2026Updated 2 weeks ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated 2 weeks ago
- ASE calculator wrapper for g-xTB☆25Jul 4, 2025Updated 8 months ago
- A lightweight kmer-based algorithm for designing diagnostic CRISPR assays using genome data.☆13Aug 19, 2024Updated last year
- Python tools for working with LAMMPS files☆15Jan 5, 2026Updated 2 months ago
- Fitting interatomic potential for molecular dynamics☆13Sep 3, 2021Updated 4 years ago
- HIP: Hessians with Interatomic Potentials☆28Updated this week
- Implementation of "Interleaved Latent Visual Reasoning with Selective Perceptual Modeling".☆45Jan 21, 2026Updated last month
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆17Nov 7, 2024Updated last year
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆10Nov 10, 2022Updated 3 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Aug 15, 2025Updated 6 months ago
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆12Mar 11, 2025Updated 11 months ago
- Agent-OM: Leveraging LLM Agents for Ontology Matching☆19Jan 24, 2026Updated last month
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago
- ☆13Jan 5, 2026Updated 2 months ago
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- MARSHAL: Incentivizing Multi-Agent Reasoning via Self-Play with Strategic LLMs☆39Feb 19, 2026Updated 2 weeks ago
- Code and data release for FEABench: Evaluating Language Models on Multiphysics Reasoning Ability. [MATH-AI workshop, NeurIPS 2024]☆12May 7, 2025Updated 10 months ago
- few-shot compound activity regression☆13Aug 19, 2024Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- ☆13Jul 11, 2023Updated 2 years ago
- Tool to fetch, parse, and standardize materials data from various databases for LeMaterial.☆17Feb 26, 2026Updated last week
- ☆14Sep 20, 2024Updated last year
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆65Feb 28, 2025Updated last year
- Useful bash scripts collection on Mac OSX.(实用的命令行脚本)☆14Nov 27, 2021Updated 4 years ago
- Verifying the optimization phases of the GraalVM compiler☆14Jan 13, 2025Updated last year
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- MCP Atlas☆44Mar 2, 2026Updated last week
- Official Python implementation of Delaunay Component Analysis algorithm☆13May 18, 2022Updated 3 years ago
- Example code to speed up GP inference with gradients for high-dimensional inputs.☆14Jul 12, 2021Updated 4 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Feb 18, 2026Updated 2 weeks ago