CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit
☆31Apr 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 5 months ago
- HIP: Hessians with Interatomic Potentials☆29Apr 3, 2026Updated 2 weeks ago
- ASE calculator wrapper for g-xTB☆27Jul 4, 2025Updated 9 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.☆18Apr 10, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Repository of Quantum Datasets Publicly Available☆60Jun 19, 2025Updated 10 months ago
- Agent-OM: Leveraging LLM Agents for Ontology Matching☆19Jan 24, 2026Updated 2 months ago
- Code for EACL 26 Findings paper "I-MCTS: Enhancing Agentic AutoML via Introspective Monte Carlo Tree Search"☆12Jan 28, 2026Updated 2 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☆24Apr 6, 2026Updated last week
- Contributed and additional nodes for maize☆22Feb 18, 2026Updated 2 months ago
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 years ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 8 months ago
- 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.
- ☆15May 17, 2024Updated last year
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 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☆16Updated this week
- An easy (and fast) API for popular 3D molecular datasets!☆48Mar 24, 2026Updated 3 weeks ago
- MARSHAL: Incentivizing Multi-Agent Reasoning via Self-Play with Strategic LLMs☆42Apr 12, 2026Updated last week
- ☆21Nov 27, 2025Updated 4 months ago
- Build a map of genes present across a set of microbial genomes☆18Jan 23, 2026Updated 2 months ago
- Image Classification Tutorial: ConvNext--> 98.8% on CIFAR10 + 92.4% on CIFAR100; ResNet18 -- 95.6% on CIFAR10 + 79.1% on CIFAR100☆15Jun 2, 2025Updated 10 months 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.
- MCP Atlas☆67Updated this week
- [NeurIPS'23] Source code of "Data-Centric Learning from Unlabeled Graphs with Diffusion Model": A data-centric transfer learning framewor…☆22Jun 4, 2025Updated 10 months ago
- Public repository of Google Colab notebooks to use with Phenix☆12Mar 19, 2025Updated last year
- 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
- ☆17Jan 5, 2024Updated 2 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆159Feb 23, 2026Updated last month
- (ICML 2024) PyTorch implementation of "Self-Attention through Kernel-Eigen Pair Sparse Variational Gaussian Processes"☆16Oct 15, 2024Updated last year
- Verifying the optimization phases of the GraalVM compiler☆14Jan 13, 2025Updated 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.
- Implementation of "Interleaved Latent Visual Reasoning with Selective Perceptual Modeling".☆48Apr 8, 2026Updated last week
- 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]☆13May 7, 2025Updated 11 months ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- A wrapper to run xtb inside Gaussian.☆27Aug 18, 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
- ☆13Jul 11, 2023Updated 2 years ago