Object-oriented refactoring of the YARP package
☆25Nov 10, 2025Updated 5 months ago
Alternatives and similar repositories for yarp
Users that are interested in yarp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Python software package for saddle point optimization and minimization of atomic systems.☆147Mar 28, 2026Updated 3 weeks ago
- ☆53Jul 13, 2022Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆75May 11, 2024Updated last year
- ☆18Jul 29, 2024Updated last year
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 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.
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 6 months ago
- code for ZStruct-2☆15Aug 31, 2024Updated last year
- ☆60Oct 9, 2025Updated 6 months ago
- ☆24Oct 9, 2025Updated 6 months ago
- code for single-ended and double-ended molecular GSM☆67Feb 21, 2026Updated last month
- ☆22Dec 1, 2025Updated 4 months ago
- The architector python package - for 3D metal complex design. C22085☆84Feb 14, 2026Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆133Aug 12, 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.
- Automated discovery of reaction Mechanisms and Kinetics☆32Apr 3, 2026Updated 2 weeks ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Agentic framework for computational chemistry and materials science workflows☆93Apr 6, 2026Updated last week
- ☆23Dec 10, 2024Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆42Mar 3, 2026Updated last month
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Generate 3D transition state geometries with GNNs☆14Oct 13, 2020Updated 5 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆105Mar 19, 2026Updated last month
- ARC - Automatic Rate Calculator☆48Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆126Updated this week
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57Updated this week
- A Chemistry Toolkit that turns your AI assistant into a Chemistry coscientist..☆59Jun 9, 2025Updated 10 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42Apr 1, 2026Updated 2 weeks ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆67Sep 10, 2025Updated 7 months ago
- automated reaction profile generation☆203Mar 10, 2026Updated last month
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- an automatic reaction network generator for reactive molecular dynamics simulation☆97Updated this week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- ☆16Jan 22, 2026Updated 2 months ago
- ☆23Nov 2, 2024Updated last year
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 2025Updated last year
- Quantum to Molecular Mechanics (Q2MM)☆25Feb 10, 2026Updated 2 months ago
- Create atomistic structures with ASE, rdkit and packmol☆24Apr 6, 2026Updated last week