HIP: Hessians with Interatomic Potentials
☆28Mar 4, 2026Updated 2 weeks ago
Alternatives and similar repositories for hip
Users that are interested in hip are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆18Oct 23, 2025Updated 5 months ago
- ☆21Dec 1, 2025Updated 3 months ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆41Aug 25, 2025Updated 6 months ago
- ☆18Jul 29, 2024Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆24Mar 16, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- ☆16Nov 2, 2025Updated 4 months ago
- A package to cluster and visualise MS/MS spectral data☆11Feb 26, 2021Updated 5 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Dec 26, 2022Updated 3 years ago
- ☆33Dec 12, 2024Updated last year
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 3 years ago
- CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit☆23Mar 17, 2026Updated last week
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- A Python package for data-mining the QM9 dataset☆20Mar 14, 2025Updated last year
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated last year
- A C++ based quantum transpiler for NISQ devices☆30Dec 3, 2025Updated 3 months ago
- ☆26Jul 30, 2025Updated 7 months ago
- Code release for the paper "Goal Representations for Instruction Following: A Semi-Supervised Language Interface to Control"☆17Apr 9, 2024Updated last year
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆66Feb 28, 2025Updated last year
- ☆88Oct 9, 2025Updated 5 months ago
- An easy (and fast) API for popular 3D molecular datasets!☆46Feb 27, 2026Updated 3 weeks ago
- Automatic computation of detectors in a topologically quantum error corrected computation☆14Mar 7, 2026Updated 2 weeks ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- Code repository for the ITensor based Open DMRG algorithm.☆16May 16, 2023Updated 2 years ago
- Compilation of literature examples of generative drug design that demonstrate experimental validation☆59Jul 3, 2025Updated 8 months ago
- Diffusion model for transition state prediction☆46Nov 30, 2023Updated 2 years ago
- A known-to-unknown metabolite identification workflow☆21Sep 15, 2020Updated 5 years ago
- geoRge: a computational tool for stable isotope labelling detection in LC/MS-based untargeted metabolomics☆11Sep 17, 2021Updated 4 years ago
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated 9 months ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- Repo hosting the MetFrag website☆10Jan 24, 2025Updated last year
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- A prototype tool for symbolic execution of quantum programs (QSE) with symbolic stabilizer states.☆14Aug 23, 2024Updated last year
- Alistair Miles' blog☆12Jan 10, 2025Updated last year
- ☆15Oct 9, 2025Updated 5 months ago
- Code and data for "The Geometry of Classifiers"☆26Jun 22, 2020Updated 5 years ago
- Shiny app for retention time prediction☆11Dec 1, 2025Updated 3 months ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago