Nudged-Elastic Band implementation in python
☆25Dec 31, 2016Updated 9 years ago
Alternatives and similar repositories for neb
Users that are interested in neb are comparing it to the libraries listed below
Sorting:
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago
- code for single-ended and double-ended molecular GSM☆66Feb 21, 2026Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Feb 11, 2026Updated 2 weeks ago
- ☆16May 11, 2016Updated 9 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Mar 6, 2024Updated last year
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated this week
- ☆10Mar 31, 2023Updated 2 years ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Jan 29, 2026Updated last month
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 5 months ago
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 6 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- A kd-tree implementation in Fortran by Matthew B. Kennel☆11Jun 29, 2025Updated 8 months ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Convenience functions for VMD-TCL scripting☆14Jul 16, 2025Updated 7 months ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- polygon (ring network) discovery from XYZ files☆11Jun 21, 2016Updated 9 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago
- Course material for an undergraduate quantum chemistry lab class☆53Aug 28, 2024Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 4 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated last week
- ☆12Sep 9, 2020Updated 5 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- Learning free energy landscapes using artificial neural networks☆14Nov 30, 2017Updated 8 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆103Nov 4, 2025Updated 3 months ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆31Apr 20, 2017Updated 8 years ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated last year
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Aug 19, 2024Updated last year