polymlp-00076 (Ru-2024-07-19)

Energy distribution

../../../../_images/distribution2690.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred515.png

Equation of state

../../../../_images/polymlp_eos515.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep515.png

Phonon density of states

../../../../_images/polymlp_phonon_dos515.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-189460-[MnP]

-6.78312

-6.78319

icsd-653381-[U]

-6.78312

-6.78317

icsd-652876-[hcp-Mg]

-6.78312

-6.78316

icsd-31692-[Pu(mP16)]

-6.78312

-6.78338

icsd-105489-[FeB]

-6.783

-6.78092

icsd-652633-[Sm]

-6.74094

-6.74367

icsd-161381-[K(HP)]

-6.7003

-6.70042

icsd-52916-[La]

-6.70029

-6.70041

icsd-52914-[ccp-Cu]

-6.66856

-6.66864

icsd-168172-[I(Immm)]

-6.66856

-6.66959

icsd-97742-[Sb2Te3]

-6.66856

-6.66816

icsd-42679-[Sb(mP4)]

-6.66855

-6.66862

icsd-639810-[In]

-6.66855

-6.66959

icsd-57192-[Cs(tP8)]

-6.66855

-6.66894

icsd-236858-[O8]

-6.66854

-6.66883

icsd-157920-[IrV]

-6.66854

-6.66905

icsd-52501-[Te(mP4)]

-6.66854

-6.66916

icsd-189786-[Si(oS16)]

-6.66854

-6.66873

icsd-248500-[O2(mS4)]

-6.66853

-6.66869

icsd-104296-[Hg(LT)]

-6.66844

-6.66605

icsd-108682-[Pr(hP6)]

-6.66841

-6.66601

icsd-109012-[Li(cI16)]

-6.63451

-6.63406

icsd-194468-[I2]

-6.603

-6.60542

icsd-642937-[Mn(cP20)]

-6.56713

-6.5738

icsd-43058-[Mn(alpha)-Mn(cI58)]

-6.5586

-6.56039

icsd-187431-[CaHg2]

-6.53013

-6.5289

icsd-56897-[SmNiSb]

-6.53012

-6.52888

icsd-245956-[Ge]

-6.50043

-6.48569

icsd-76041-[U(beta)]

-6.48872

-6.495

icsd-653797-[Pu(mS34)]

-6.47921

-6.47296

icsd-76166-[U(beta)-CrFe]

-6.47343

-6.47549

icsd-280872-[Ta(tP30)]

-6.47342

-6.47549

icsd-248474-[Pu(oF8)]

-6.47111

-6.47208

icsd-43539-[Ga(Cmcm)]

-6.46137

-6.46831

icsd-189436-[B(tP50)]

-6.43825

-6.44302

icsd-26482-[N2(cP8)]

-6.43136

-6.43184

icsd-27249-[CO]

-6.43136

-6.43184

icsd-165725-[Co(tP28)]

-6.41425

-6.41788

icsd-108326-[Cr3Si]

-6.39136

-6.39408

icsd-609832-[P(black)]

-6.37783

-6.37789

icsd-182732-[BN(P1)]

-6.37781

-6.37788

icsd-28540-[H2]

-6.37777

-6.37963

icsd-37090-[S6]

-6.36516

-6.36363

icsd-30606-[Se(beta)]

-6.36087

-6.37201

icsd-15535-[O2(hR2)]

-6.33111

-6.333

icsd-43251-[S8(Fddd)]

-6.33075

-6.33047

icsd-24892-[N2]

-6.32766

-6.3262

icsd-2091-[Se3S5]

-6.2608

-6.27943

icsd-653719-[Bi]

-6.25545

-6.27947

icsd-246446-[Bi(III)]

-6.23346

-6.23132

icsd-648333-[Pa]

-6.23341

-6.23132

icsd-43216-[Sn(tI2)]

-6.23341

-6.23133

icsd-162256-[Ga]

-6.23337

-6.23087

icsd-52412-[Sc]

-6.23332

-6.23082

icsd-182760-[C(C2/m)]

-6.20594

-6.20456

icsd-26463-[S12]

-6.16932

-6.18433

icsd-76156-[bcc-W]

-6.15563

-6.1557

icsd-656457-[Po(hR1)]

-6.15563

-6.15599

icsd-165132-[B28]

-6.15248

-6.15618

icsd-109018-[Cs(HP)]

-6.12832

-6.12561

icsd-109035-[Ca.15Sn.85]

-5.94867

-5.9468

icsd-173517-[Ge(HP)]

-5.93444

-5.94852

icsd-236662-[Sn]

-5.88314

-5.88383

icsd-56503-[GaSb]

-5.88314

-5.88382

icsd-644520-[N2(epsilon)]

-5.86091

-5.86271

icsd-62747-[B(hR12)]

-5.85774

-5.85822

icsd-188336-[(Ca8)xCa2]

-5.85143

-5.85353

icsd-182587-[Nickeline-NiAs]

-5.84128

-5.84084

icsd-88820-[Si(HP)]

-5.73176

-5.73254

icsd-31170-[C(P63mc)]

-5.71525

-5.71551

icsd-88815-[Graphite(oS16)]

-5.6711

-5.67517

icsd-43211-[Po(alpha)]

-5.66846

-5.6672

icsd-181082-[C(P1)]

-5.66846

-5.6672

icsd-109027-[Sr(HP)]

-5.66846

-5.66721

icsd-162242-[Ca(III)]

-5.66846

-5.66612

icsd-653045-[Se(gamma)]

-5.66844

-5.66763

icsd-616526-[As]

-5.66842

-5.66762

icsd-41979-[Diamond-C(cF8)]

-5.64704

-5.6471

icsd-31829-[Graphite(3R)]

-5.64676

-5.64714

icsd-245950-[Ge(cF136)]

-5.63821

-5.63806

icsd-167204-[Ge(hP8)]

-5.63329

-5.63418

icsd-109028-[Bi(I4/mcm)]

-5.62907

-5.63157

icsd-30101-[Wurtzite-ZnS(2H)]

-5.62498

-5.62565

icsd-181908-[Si(I4/mmm)]

-5.52889

-5.52964

icsd-193439-[Graphite(2H)]

-5.47533

-5.47614

icsd-185973-[C3N2]

-5.42971

-5.42758

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.2157

3.2126

3.2126

2.7339

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.255

4.7016

4.7016

2.7711

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

58.6969

4.5071

4.8606

2.6793

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

122.9869

2.7085

2.7085

19.3579

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.7811

2.7011

2.7011

8.6698

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

158.707

5.4142

5.4142

5.4142

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6283

2.5002

2.5002

2.5002

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.7671

3.7976

3.7976

3.7976

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.1779

3.043

3.043

3.043

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.2528

2.7135

2.7135

4.274

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

11.2

537.2

199.5

0.0

0.0

0.0

537.2

11.2

199.5

0.0

0.0

0.0

199.5

199.5

528.9

0.0

0.0

0.0

0.0

0.0

0.0

155.0

0.0

0.0

0.0

0.0

0.0

0.0

155.0

0.0

0.0

0.0

0.0

0.0

0.0

221.0
Elastic constants [Sn]

1

2

3

4

5

6

423.2

158.3

199.0

0.0

0.0

0.0

158.3

423.2

199.0

0.0

0.0

0.0

199.0

199.0

257.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

422.1

108.7

176.4

0.0

0.0

0.0

108.7

501.4

161.1

0.0

0.0

0.0

176.4

161.1

585.2

0.0

0.0

0.0

0.0

0.0

0.0

139.2

0.0

0.0

0.0

0.0

0.0

0.0

108.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

617.4

170.8

185.2

11.4

0.0

0.0

170.8

617.4

185.2

0.0

0.0

0.0

185.2

185.2

673.3

0.0

0.0

0.0

11.4

0.0

0.0

177.5

0.0

0.0

0.0

0.0

0.0

0.0

177.4

11.6

0.0

0.0

0.0

0.0

11.6

222.4
Elastic constants [La]

1

2

3

4

5

6

595.3

172.2

164.9

0.0

0.0

0.0

172.2

595.4

164.9

0.0

0.0

0.0

164.9

164.9

656.3

0.0

0.0

0.0

0.0

0.0

0.0

162.6

0.0

0.0

0.0

0.0

0.0

0.0

162.4

0.0

0.0

0.0

0.0

0.0

0.0

210.9
Elastic constants [diamond]

1

2

3

4

5

6

190.1

164.0

164.0

0.0

0.0

0.0

164.0

190.1

164.0

0.0

0.0

0.0

164.0

164.0

190.1

0.0

0.0

0.0

0.0

0.0

0.0

55.3

0.0

0.0

0.0

0.0

0.0

0.0

55.3

0.0

0.0

0.0

0.0

0.0

0.0

55.3
Elastic constants [sc]

1

2

3

4

5

6

306.3

209.9

209.9

0.0

0.0

0.0

209.9

306.3

209.9

0.0

0.0

0.0

209.9

209.9

306.3

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4
Elastic constants [fcc]

1

2

3

4

5

6

530.6

215.6

215.6

0.0

0.0

0.0

215.6

530.6

215.6

0.0

0.0

0.0

215.6

215.6

530.6

0.0

0.0

0.0

0.0

0.0

0.0

251.5

0.0

0.0

0.0

0.0

0.0

0.0

251.5

0.0

0.0

0.0

0.0

0.0

0.0

251.5
Elastic constants [bcc]

1

2

3

4

5

6

156.7

441.8

441.8

0.0

0.0

0.0

441.8

156.7

441.8

0.0

0.0

0.0

441.8

441.8

156.7

0.0

0.0

0.0

0.0

0.0

0.0

210.2

0.0

0.0

0.0

0.0

0.0

0.0

210.2

0.0

0.0

0.0

0.0

0.0

0.0

210.2
Elastic constants [hcp]

1

2

3

4

5

6

584.6

142.5

205.3

0.0

0.0

0.0

142.5

584.6

205.3

0.0

0.0

0.0

205.3

205.3

709.2

0.0

0.0

0.0

0.0

0.0

0.0

177.5

0.0

0.0

0.0

0.0

0.0

0.0

177.4

0.0

0.0

0.0

0.0

0.0

0.0

219.5