Chemia: Chemical Representation and Analysis using Neural and Ensemble models
☆48Jun 9, 2026Updated this week
Alternatives and similar repositories for Chemia
Users that are interested in Chemia are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated last year
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 10 months ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 4 months ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 7 months ago
- 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.
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆19Nov 28, 2023Updated 2 years ago
- Benchmarking of 1D pattern classification networks☆11Jul 19, 2023Updated 2 years ago
- ☆23Feb 3, 2026Updated 4 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated 11 months ago
- A personal academic website built on top of a Google Sheet document that is super easy to maintain.☆23Dec 10, 2022Updated 3 years ago
- ☆12Mar 12, 2023Updated 3 years ago
- ☆37Nov 8, 2025Updated 7 months ago
- Learning to Group Auxiliary Datasets for Molecule, NeurIPS2023☆18Dec 19, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- ☆10Mar 5, 2025Updated last year
- Convenient and efficient open-source toolbox for near infrared spectra auto preprocessing☆12May 29, 2024Updated 2 years ago
- 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
- Investigation of Thermal Runaway Models in MCMB Lithium Ion Batteries☆14Aug 27, 2023Updated 2 years ago
- ☆10Aug 21, 2020Updated 5 years ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Apr 13, 2025Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated last year
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- 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.
- ☆11Aug 30, 2020Updated 5 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Tools and scripts I wrote and regularly use☆76Apr 28, 2022Updated 4 years ago
- ☆14Mar 27, 2026Updated 2 months ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Quantum to Molecular Mechanics (Q2MM)☆25May 8, 2026Updated last month
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- A simple cyclic voltammetry simulator, built as a MATLAB app. Based on Appendix B in Bard & Faulkner.☆14Sep 13, 2021Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆12Feb 28, 2020Updated 6 years ago
- Script to check required packages for Schrödinger suite on Linux machine☆13Updated this week
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆28Updated this week
- ☆13Jul 25, 2025Updated 10 months ago
- Toolbox for fitting EIS curves to equivalent circuit models☆14Mar 4, 2019Updated 7 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Jun 3, 2026Updated last week
- MoSDeF compatible wrapper for Cassandra Monte Carlo code☆15Nov 12, 2024Updated last year