matthewghgriffiths / fastoverlapLinks
Algorithms for fast alignment of structures in finite and periodic systems.
☆14Updated 3 years ago
Alternatives and similar repositories for fastoverlap
Users that are interested in fastoverlap are comparing it to the libraries listed below
Sorting:
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- Benchmark data for density-functional theory method development.☆15Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆20Updated 3 weeks ago
- A modular electronic structure theory code☆21Updated 7 years ago
- Finite element methods for electronic structure calculations on small systems☆41Updated 3 months ago
- This is a mirror. Please check our main website on gitlab.☆28Updated this week
- Implementation of a machine learned density functional☆35Updated last year
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Atomistic Manipulation Toolkit☆36Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- ☆30Updated 5 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆18Updated 3 years ago
- The TurboGAP code☆20Updated last week
- Public releases of the NeuralIL differentiable neural-network force field☆13Updated last year
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆25Updated 3 years ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆34Updated 3 years ago
- Numerical integration grid for molecules.☆50Updated last month
- Modular computation tool chain library☆19Updated last month
- A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.☆11Updated last year
- Many-body dispersion library☆56Updated last year
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆50Updated this week
- Resources for teaching quantum chemistry courses in Bonn☆41Updated 2 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- A Basic Symmetry Module (Python)☆17Updated 6 months ago
- ☆21Updated 6 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆19Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Updated 2 weeks ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago