Automated Complex Generator
☆15Dec 16, 2024Updated last year
Alternatives and similar repositories for autoCG
Users that are interested in autoCG are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 4 months ago
- Python package for automated transition metal complex conformer generation☆24Dec 4, 2025Updated 7 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 9 months ago
- code for ZStruct-2☆16Aug 31, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- 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
- MLP training for molecular systems☆61Jul 8, 2026Updated 2 weeks ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 3 months ago
- Thermal and photochemical reaction path optimization and discovery☆80Jul 15, 2026Updated last week
- ☆18Jul 29, 2024Updated last year
- ☆55Jul 13, 2022Updated 4 years ago
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 6 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 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.
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Automated reaction pathway search for gas-phase molecules☆61Jul 2, 2026Updated 3 weeks ago
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆33Updated this week
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated 10 months ago
- ☆15Jun 8, 2022Updated 4 years ago
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- Fitting interatomic potential for molecular dynamics☆13Jul 3, 2026Updated 3 weeks ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆54Jun 25, 2026Updated last month
- 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.
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆77Jun 1, 2026Updated last month
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated 2 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆101Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- ☆32Nov 4, 2024Updated last year
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 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.
- ORCA Python Interface☆181Updated this week
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆22Jun 22, 2026Updated last month
- python code for Multi-Coordinate Driving (MCD) method☆16Jul 16, 2024Updated 2 years ago
- kinetic isotope effect prediction with Gaussian☆17Jun 17, 2026Updated last month
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 4 years ago