Machine-learning force-field (MLFF)–native molecular modeling platform
☆64Jun 4, 2026Updated this week
Alternatives and similar repositories for MAPLE
Users that are interested in MAPLE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆89May 31, 2026Updated last week
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- ☆20May 17, 2026Updated 3 weeks ago
- SE(3) Equivariant Flow Matching for Property-Guided Conditional Molecular Generation.☆60Jun 2, 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.
- Used to process CV data from CHI660E Electrochemical Workstation☆20Jun 21, 2019Updated 6 years ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- PyChem-Pro: a molecular viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, and …☆173Updated this week
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated 11 months ago
- Feynman-Kac steering for controllable protein diffusion☆36Jan 14, 2026Updated 4 months ago
- ☆16Jul 27, 2021Updated 4 years ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆22Apr 27, 2026Updated last month
- A comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry outputs (Gaussian, Orca, GAMESS, …☆27Feb 22, 2026Updated 3 months ago
- Topology Optimization for Porous Electrodes☆12Mar 16, 2023Updated 3 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.
- AI-enhanced computational chemistry☆143Mar 9, 2026Updated 3 months ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26May 5, 2026Updated last month
- A python package for performing GROMACS simulation ensembles☆20Feb 1, 2026Updated 4 months ago
- ☆15Nov 13, 2022Updated 3 years ago
- Automated Intelligent Analyzer of Electrochemical Impedance Spectroscopy☆14Aug 7, 2023Updated 2 years ago
- Using machine learning to predict the performance of supercapacitors.☆13Jun 23, 2020Updated 5 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Automated discovery of reaction Mechanisms and Kinetics☆33May 21, 2026Updated 2 weeks ago
- Mirror of pDynamo computational chemistry software, which does not currently use a public version control repository☆10Feb 23, 2017Updated 9 years 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.
- ☆26Dec 19, 2025Updated 5 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆62May 11, 2026Updated 3 weeks ago
- ☆10Mar 5, 2025Updated last year
- Force field for ionic liquids☆75Apr 16, 2026Updated last month
- Repository for the code and documentation of EveRplot☆15May 17, 2026Updated 3 weeks ago
- ☆12Jul 30, 2019Updated 6 years ago
- Solving various PDEs by employing Siren, with JAX implementation.☆10Apr 13, 2025Updated last year
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- 该项目需将多个eis数据（包含频率、实部、虚部）汇总到一个excel表格中（每个sheet一份数据），可将多个eis数据批量转化为DRT图谱。☆23Sep 19, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Official Agent Skills for Weights & Biases Models and Weave☆59Updated this week
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- A structured, community-driven learning hub for computational chemistry, covering foundations, methods, tools, practical workflows, and h…☆39Jan 5, 2026Updated 5 months ago
- ☆10Sep 13, 2024Updated last year
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆71Updated this week
- Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English trans…☆94Jun 1, 2023Updated 3 years ago
- Investigation of Thermal Runaway Models in MCMB Lithium Ion Batteries☆14Aug 27, 2023Updated 2 years ago