Software tool for constructing interatomic potentials based on nonlinear atomic cluster expansion. It requires the user to either prepare a fitting dataset based on pandas and ASE, or it can automatically extract data from VASP calculation results. The obtained potentials can be used for molecular dynamics simulations using LAMMPS, and it also provides the capability to calculate extrapolation grades for on-the-fly active learning.
BEEMs is a Bayesian optimization tool of Effective Models (BEEMs). In BEEMs, the quantum lattice model solver HΦ is used as a forward problem solver to compute the magnetisation curve based on the given Hamiltonian. The deviation between the obtained magnetisation curve and the target magnetisation curve is used as a cost function, and the Bayesian optimization library PHYSBO is used to propose the next candidate point of the Hamiltonian for searching the minimum cost function
Libtetrabz is a library which perform efficiently the Brillouin-zone integration in the electronic structure calculation in a solid by using the tetrahedron method.
TC++ is open-source software for ab initio calculations using the transcorrelated (TC) method. In TC++, users can take account of electron correlations in a Jastrow correlation factor based on the TC method. Electronic structures obtained by Quantum ESPRESSO can be used as an initial state of TC++.
A database for thermodynamic properties and crystal structures calculated based on the density functional theory by a research group in Northwestern University. OQMD provides over one million data generated by using not only experimental crystal structures provided by ICSD but also those obtained by calculations. Users can search data in OQMD by using Python API.
Open Chemistry database that has been in operation since 2004 under the National Institutes of Health (NIH) in the United States. It mainly targets data for small molecules, but information on large molecules such as lipids and peptides are also collected. The database can be accessed via web browser or PUG REST API. The data can be also downloaded from an FTP site.
Python wrapper to manage jobs for the ab initio Monte Carlo package TurboRVB. By combining with a workflow management application, TurboWorkflows, users can perform high-throughput calculations based on TurboRVB.
A highly efficient framework for crystal structure exploration and property prediction dedicated to material science calculations. This application can automate the setup, execution, and analysis of the results of calculations based primarily on the density functional theory. It provides data on more than millions of crystal structures and can be used for high throughput calculations for material exploration. It also interfaces with various DFT codes (VASP, Quantum ESPRESSO, etc.).
A benchmark framework for evaluating general-purpose, i.e., universal, machine learning potentials, along with a leaderboard based on those evaluations. Rankings are determined by a comprehensive assessment that considers the accuracy of predicted formation energy of materials, structural relaxation, and thermal conductivity. Recently, in addition to public research institutions such as universities, major companies like Meta, Microsoft, and Google have also joined the development of universal potentials, taking top positions on the leaderboard.
DDMRG (DynamicalDMRG) is a program for analyzing the dynamical properties of one-dimensional electron systems by using the density matrix renormalization group method. It simulates excited or photo-induced quantum phenomena in Mott insulators, spin-Peierls materials, organic materials, etc. Parallel computational procedures for linear and non-linear responses in low dimensional electron systems and analyzing routines for relaxation processes of excited states induced by photo-irradiation are available.