This is the repository corresponding to the TS-tools project.
☆28Mar 3, 2026Updated 6 months ago
Alternatives and similar repositories for TS-tools
Users that are interested in TS-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated last week
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Depiction of Potential Energy Surfaces☆18Aug 23, 2026Updated last month
- python code for Multi-Coordinate Driving (MCD) method☆17Jul 16, 2024Updated 2 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆16May 26, 2025Updated last year
- 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.
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated last month
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆129Updated this week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Jun 11, 2026Updated 3 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 7 months ago
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated last year
- Repository for the code and documentation of EveRplot☆16May 17, 2026Updated 4 months ago
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆38Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A python package for efficient conformer sampling for transition states☆30Sep 15, 2026Updated last week
- Automated reaction pathway search for gas-phase molecules☆63Updated this week
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- automated reaction profile generation☆212Mar 10, 2026Updated 6 months ago
- ☆12Aug 15, 2023Updated 3 years ago
- ☆81Dec 15, 2025Updated 9 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated last month
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆181Sep 2, 2026Updated 3 weeks 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.
- Create atomistic structures with ASE, rdkit and packmol☆28Updated this week
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆25Updated this week
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated last month
- MLP training for molecular systems☆61Sep 18, 2026Updated last week
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- molecular point group symmetry lib☆21May 25, 2026Updated 4 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- Platforms to predict reactivity for substitution reactions.☆23May 8, 2021Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- ☆22Jul 23, 2026Updated 2 months ago
- ☆12Oct 9, 2025Updated 11 months ago
- ☆23Oct 9, 2025Updated 11 months ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- ☆16Sep 30, 2024Updated last year