CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit
☆37Jun 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:
- ☆16Nov 2, 2025Updated 7 months ago
- HIP: Hessians with Interatomic Potentials☆39Updated this week
- ASE calculator wrapper for g-xTB☆27Jul 4, 2025Updated 11 months ago
- Example code to speed up GP inference with gradients for high-dimensional inputs.☆14Jul 12, 2021Updated 4 years ago
- Tool to fetch, parse, and standardize materials data from various databases for LeMaterial.☆18Jun 8, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Repository of Quantum Datasets Publicly Available☆64Jun 19, 2025Updated 11 months ago
- mechanical stage☆11Aug 6, 2023Updated 2 years ago
- Agent-OM: Leveraging LLM Agents for Ontology Matching☆22May 2, 2026Updated last month
- Code for EACL 26 Findings paper "I-MCTS: Enhancing Agentic AutoML via Introspective Monte Carlo Tree Search"☆13Jan 28, 2026Updated 4 months ago
- A lightweight kmer-based algorithm for designing diagnostic CRISPR assays using genome data.☆13Aug 19, 2024Updated last year
- TransDTI: Transformer-based language models for estimating DTIs and building a drug-recommendation workflow☆13Oct 26, 2022Updated 3 years ago
- Create atomistic structures with ASE, rdkit and packmol☆26Updated this week
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 4 months ago
- Scripts for using pymol together with quantum chemistry programs☆18May 26, 2026Updated 3 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.
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 10 months ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated 2 months ago
- ☆15May 17, 2024Updated 2 years ago
- Useful bash scripts collection on Mac OSX.(实用的命令行脚本)☆14Nov 27, 2021Updated 4 years ago
- Python tools for working with LAMMPS files☆16Apr 28, 2026Updated last month
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- Build a map of genes present across a set of microbial genomes☆18Jan 23, 2026Updated 4 months ago
- ☆20Nov 27, 2025Updated 6 months ago
- ☆26Aug 18, 2025Updated 10 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.
- Image Classification Tutorial: ConvNext--> 98.8% on CIFAR10 + 92.4% on CIFAR100; ResNet18 -- 95.6% on CIFAR10 + 79.1% on CIFAR100☆15Jun 2, 2025Updated last year
- Public repository of Google Colab notebooks to use with Phenix☆12Mar 19, 2025Updated last year
- MCP Atlas☆97Jun 10, 2026Updated last week
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 years ago
- [NeurIPS'23] Source code of "Data-Centric Learning from Unlabeled Graphs with Diffusion Model": A data-centric transfer learning framewor…☆22Jun 4, 2025Updated last year
- An easy (and fast) API for popular 3D molecular datasets!☆51May 3, 2026Updated last month
- ☆17Jan 5, 2024Updated 2 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆167May 17, 2026Updated last month
- (ICML 2024) PyTorch implementation of "Self-Attention through Kernel-Eigen Pair Sparse Variational Gaussian Processes"☆16Oct 15, 2024Updated last year
- 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.
- [ACL'26 Oral] Interleaved Latent Visual Reasoning with Selective Perceptual Modeling☆65May 29, 2026Updated 2 weeks ago
- Verifying the optimization phases of the GraalVM compiler☆14Jun 8, 2026Updated last week
- [ICLR'26] MARSHAL: Incentivizing Multi-Agent Reasoning via Self-Play with Strategic LLMs☆52Apr 17, 2026Updated 2 months ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Code and data release for FEABench: Evaluating Language Models on Multiphysics Reasoning Ability. [MATH-AI workshop, NeurIPS 2024]☆14May 7, 2025Updated last year
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago